data_18556 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The complex between Ca-Calmodulin and skeletal muscle myosin light chain kinase from combination of NMR and aqueous and contrast-matched SAXS data ; _BMRB_accession_number 18556 _BMRB_flat_file_name bmr18556.str _Entry_type original _Submission_date 2012-06-29 _Accession_date 2012-06-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; This entry contains the coordinates of the complex between Ca-bound human calmodulin and skeletal muscle myosin light chain kinase determined by refinement against backbone HN-N residual dipolar couplings from solution NMR and solution X-ray scattering intensity data. The latter include both SAXS data in H2O recorded on a Ca-CAM/MLCK sample and data in 65% aqueous sucrose buffer recorded on the Pb-CaM/MLCK sample in which Ca ions in calmodulin were replaced by Pb ions. The position of the C-terminal relative to the N-terminal domain of calmodulin was optimized via an exhaustive rigid-body translational/orientational grid search with a step size of 1A/2deg while fitting RDCs and the two types of SAXS data. Subsequently, the coordinates of the linker connecting the two domain of calmodulin (residues 76-81) and the interfacial side chains were optimized via molecular dynamics/simulated annealing refinement while keeping the coordinates of the backbone atoms fixed. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grishaev Alexander V. . 2 Anthis Nicholas J. . 3 Clore 'G. Marius' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2013-02-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Contrast-matched small-angle X-ray scattering from a heavy-atom-labeled protein in structure determination: application to a lead-substituted calmodulin-peptide complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22908850 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grishaev Alexander . . 2 Anthis Nicholas J. . 3 Clore 'G. Marius' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14686 _Page_last 14689 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex between Ca-Calmodulin and skeletal muscle myosin light chain kinase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Calmodulin $Calmodulin ssMLCK $ssMLCK 'CALCIUM ION_1' $entity_CA 'CALCIUM ION_2' $entity_CA 'CALCIUM ION_3' $entity_CA 'CALCIUM ION_4' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass 16678.439 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGFI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVTMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 PHE 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 THR 144 MET 145 MET 146 THR 147 ALA 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15184 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15185 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15186 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15187 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15188 calmodulin 100.00 148 97.97 99.32 5.14e-98 BMRB 15191 Calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15470 calmodulin 100.00 148 97.97 99.32 8.88e-98 BMRB 15624 Calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 15650 calmodulin 100.00 148 97.97 99.32 1.65e-97 BMRB 15852 calmodulin 100.00 148 97.97 99.32 1.65e-97 BMRB 1634 calmodulin 100.00 148 98.65 100.00 1.58e-98 BMRB 16418 apoCaM 100.00 148 98.65 99.32 2.53e-98 BMRB 16465 entity_1 100.00 148 98.65 99.32 2.53e-98 BMRB 1648 calmodulin 100.00 148 98.65 100.00 1.58e-98 BMRB 16764 CALMODULIN 100.00 150 98.65 99.32 2.70e-98 BMRB 17264 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 17360 entity_1 100.00 148 98.65 99.32 2.53e-98 BMRB 17771 Calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 17807 Calmodulin 99.32 147 98.64 99.32 1.45e-97 BMRB 18027 CaM 100.00 148 98.65 99.32 2.53e-98 BMRB 18028 CaM 100.00 148 98.65 99.32 2.53e-98 BMRB 19036 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 19238 Calmodulin_prototypical_calcium_sensor 100.00 148 98.65 99.32 2.53e-98 BMRB 19586 entity_1 100.00 148 98.65 99.32 2.53e-98 BMRB 19604 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 25253 CaM 100.00 148 97.97 98.65 2.77e-96 BMRB 25257 CaM 100.00 148 97.97 98.65 2.77e-96 BMRB 26503 Calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 26626 CaM 100.00 148 98.65 99.32 2.53e-98 BMRB 26627 CaM 100.00 148 98.65 99.32 2.53e-98 BMRB 4056 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 4270 calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 4284 Calmodulin 100.00 148 98.65 99.32 2.53e-98 BMRB 4310 calmodulin 100.00 148 98.65 99.32 2.53e-98 PDB 1A29 "Calmodulin Complexed With Trifluoperazine (1:2 Complex)" 100.00 148 98.65 99.32 2.53e-98 PDB 1AHR "Calmodulin Mutant With A Two Residue Deletion In The Central Helix" 100.00 146 97.97 98.65 1.47e-95 PDB 1CFC "Calcium-Free Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 1CFD "Calcium-Free Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 1CFF "Nmr Solution Structure Of A Complex Of Calmodulin With A Binding Peptide Of The Ca2+-Pump" 100.00 148 98.65 99.32 2.53e-98 PDB 1CKK "CalmodulinRAT CA2+CALMODULIN DEPENDENT PROTEIN KINASE Fragment" 100.00 148 98.65 99.32 2.53e-98 PDB 1CLL "Calmodulin Structure Refined At 1.7 Angstroms Resolution" 100.00 148 98.65 99.32 2.53e-98 PDB 1CM1 "Motions Of Calmodulin-Single-Conformer Refinement" 100.00 148 98.65 99.32 2.53e-98 PDB 1CM4 "Motions Of Calmodulin-four-conformer Refinement" 100.00 148 98.65 99.32 2.53e-98 PDB 1CTR "Drug Binding By Calmodulin: Crystal Structure Of A Calmodulin-Trifluoperazine Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 1DMO "Calmodulin, Nmr, 30 Structures" 100.00 148 97.97 99.32 8.88e-98 PDB 1G4Y "1.60 A Crystal Structure Of The Gating Domain From Small Conductance Potassium Channel Complexed With Calcium-Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 1IQ5 "CalmodulinNEMATODE CA2+CALMODULIN DEPENDENT KINASE KINASE Fragment" 100.00 149 98.65 99.32 2.10e-98 PDB 1IWQ "Crystal Structure Of Marcks Calmodulin Binding Domain Peptide Complexed With Ca2+CALMODULIN" 100.00 148 98.65 99.32 2.53e-98 PDB 1K90 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 100.00 148 98.65 99.32 2.53e-98 PDB 1K93 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 97.30 144 98.61 99.31 2.74e-95 PDB 1L7Z "Crystal Structure Of Ca2+/calmodulin Complexed With Myristoylated Cap-23/nap-22 Peptide" 100.00 148 98.65 99.32 2.53e-98 PDB 1LIN "Calmodulin Complexed With Trifluoperazine (1:4 Complex)" 100.00 148 98.65 99.32 2.53e-98 PDB 1LVC "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 2' Deoxy, 3' Anthr" 100.00 149 98.65 99.32 2.10e-98 PDB 1MUX "Solution Nmr Structure Of CalmodulinW-7 Complex: The Basis Of Diversity In Molecular Recognition, 30 Structures" 100.00 148 98.65 99.32 2.53e-98 PDB 1MXE "Structure Of The Complex Of Calmodulin With The Target Sequence Of Camki" 100.00 148 99.32 100.00 5.72e-99 PDB 1NWD "Solution Structure Of Ca2+CALMODULIN BOUND TO THE C- Terminal Domain Of Petunia Glutamate Decarboxylase" 100.00 148 98.65 99.32 2.53e-98 PDB 1OOJ "Structural Genomics Of Caenorhabditis Elegans : Calmodulin" 100.00 149 99.32 99.32 1.16e-98 PDB 1PRW "Crystal Structure Of Bovine Brain Ca++ Calmodulin In A Compact Form" 100.00 149 97.97 98.65 2.62e-97 PDB 1QIV "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 1QIW "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd)" 100.00 148 98.65 99.32 2.53e-98 PDB 1QX5 "Crystal Structure Of Apocalmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 1S26 "Structure Of Anthrax Edema Factor-calmodulin-alpha,beta- Methyleneadenosine 5'-triphosphate Complex Reveals An Alternative Mode" 100.00 148 98.65 99.32 2.53e-98 PDB 1SK6 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin, 3',5' Cyclic Amp (Cam" 100.00 148 98.65 99.32 2.53e-98 PDB 1SY9 "Structure Of Calmodulin Complexed With A Fragment Of The Olfactory Cng Channel" 100.00 148 98.65 99.32 2.53e-98 PDB 1UP5 "Chicken Calmodulin" 100.00 148 97.97 98.65 2.53e-97 PDB 1WRZ "Calmodulin Complexed With A Peptide From A Human Death-Associated Protein Kinase" 100.00 149 98.65 99.32 2.10e-98 PDB 1X02 "Solution Structure Of Stereo Array Isotope Labeled (Sail) Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 1XA5 "Structure Of Calmodulin In Complex With Kar-2, A Bis-Indol Alkaloid" 100.00 148 98.65 99.32 2.53e-98 PDB 1XFU "Crystal Structure Of Anthrax Edema Factor (ef) Truncation Mutant, Ef-delta 64 In Complex With Calmodulin" 100.00 149 97.97 99.32 7.06e-98 PDB 1XFV "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 100.00 149 97.97 99.32 7.06e-98 PDB 1XFW "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3'5' Cyclic Amp (Camp)" 100.00 149 97.97 99.32 7.06e-98 PDB 1XFY "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 100.00 149 97.97 99.32 7.06e-98 PDB 1XFZ "Crystal Structure Of Anthrax Edema Factor (ef) In Complex With Calmodulin In The Presence Of 1 Millimolar Exogenously Added Cal" 100.00 149 97.97 99.32 7.06e-98 PDB 1Y0V "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And Pyrophosphate" 97.30 146 98.61 99.31 2.20e-95 PDB 1YR5 "1.7-A Structure Of Calmodulin Bound To A Peptide From Dap Kinase" 100.00 148 98.65 99.32 2.53e-98 PDB 2BBM "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 99.32 100.00 5.72e-99 PDB 2BBN "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 99.32 100.00 5.72e-99 PDB 2BCX "Crystal Structure Of Calmodulin In Complex With A Ryanodine Receptor Peptide" 100.00 148 98.65 99.32 2.53e-98 PDB 2BKH "Myosin Vi Nucleotide-Free (Mdinsert2) Crystal Structure" 100.00 149 99.32 100.00 5.25e-99 PDB 2BKI "Myosin Vi Nucleotide-free (mdinsert2-iq) Crystal Structure" 100.00 149 98.65 99.32 2.10e-98 PDB 2DFS "3-D Structure Of Myosin-V Inhibited State" 100.00 148 98.65 99.32 2.53e-98 PDB 2F2O "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 100.00 179 98.65 99.32 5.00e-98 PDB 2F2P "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 100.00 179 98.65 99.32 5.00e-98 PDB 2F3Y "CalmodulinIQ DOMAIN COMPLEX" 100.00 148 98.65 99.32 2.53e-98 PDB 2F3Z "CalmodulinIQ-Aa Domain Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 2FOT "Crystal Structure Of The Complex Between Calmodulin And Alphaii-Spectrin" 100.00 148 98.65 99.32 2.53e-98 PDB 2HQW "Crystal Structure Of Ca2+CALMODULIN BOUND TO NMDA RECEPTOR NR1C1 Peptide" 100.00 148 98.65 99.32 2.53e-98 PDB 2JZI "Structure Of Calmodulin Complexed With The Calmodulin Binding Domain Of Calcineurin" 100.00 148 98.65 99.32 2.53e-98 PDB 2K0E "A Coupled Equilibrium Shift Mechanism In Calmodulin- Mediated Signal Transduction" 100.00 148 98.65 99.32 2.53e-98 PDB 2K0F "Calmodulin Complexed With Calmodulin-Binding Peptide From Smooth Muscle Myosin Light Chain Kinase" 100.00 148 98.65 99.32 2.53e-98 PDB 2K0J "Solution Structure Of Cam Complexed To Drp1p" 100.00 148 97.97 99.32 1.65e-97 PDB 2K61 "Solution Structure Of Cam Complexed To Dapk Peptide" 100.00 148 97.97 99.32 1.65e-97 PDB 2KDU "Structural Basis Of The Munc13-1CA2+-Calmodulin Interaction: A Novel 1-26 Calmodulin Binding Motif With A Bipartite Binding Mod" 100.00 148 98.65 99.32 2.53e-98 PDB 2KNE "Calmodulin Wraps Around Its Binding Domain In The Plasma Membrane Ca2+ Pump Anchored By A Novel 18-1 Motif" 100.00 148 98.65 99.32 2.53e-98 PDB 2L53 "Solution Nmr Structure Of Apo-Calmodulin In Complex With The Iq Motif Of Human Cardiac Sodium Channel Nav1.5" 100.00 148 98.65 99.32 2.53e-98 PDB 2L7L "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of Calmodulin Kinase I" 100.00 148 98.65 99.32 2.53e-98 PDB 2LGF "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of L-Selectin" 98.65 146 98.63 99.32 6.76e-97 PDB 2LL6 "Solution Nmr Structure Of Cam Bound To Inos Cam Binding Domain Peptide" 100.00 148 98.65 99.32 2.53e-98 PDB 2LL7 "Solution Nmr Structure Of Cam Bound To The Enos Cam Binding Domain Peptide" 100.00 148 98.65 99.32 2.53e-98 PDB 2LV6 "The Complex Between Ca-calmodulin And Skeletal Muscle Myosin Light Chain Kinase From Combination Of Nmr And Aqueous And Contras" 100.00 148 100.00 100.00 2.36e-99 PDB 2M0J "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Olfactory Cyclic Nucleotide-gated Ion Channel Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 2M0K "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Rat Olfactory Cyclic Nucleotide-gated Ion Channel" 100.00 148 98.65 99.32 2.53e-98 PDB 2M55 "Nmr Structure Of The Complex Of An N-terminally Acetylated Alpha- Synuclein Peptide With Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 2MG5 "Solution Structure Of Calmodulin Bound To The Target Peptide Of Endothelial Nitrogen Oxide Synthase Phosphorylated At Thr495" 100.00 148 98.65 99.32 2.53e-98 PDB 2MGU "Structure Of The Complex Between Calmodulin And The Binding Domain Of Hiv-1 Matrix Protein" 100.00 148 98.65 99.32 2.53e-98 PDB 2O5G "Calmodulin-Smooth Muscle Light Chain Kinase Peptide Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 2O60 "Calmodulin Bound To Peptide From Neuronal Nitric Oxide Synthase" 100.00 148 98.65 99.32 2.53e-98 PDB 2R28 "The Complex Structure Of Calmodulin Bound To A Calcineurin Peptide" 100.00 149 98.65 99.32 2.10e-98 PDB 2V01 "Recombinant Vertebrate Calmodulin Complexed With Pb" 100.00 149 98.65 99.32 2.10e-98 PDB 2V02 "Recombinant Vertebrate Calmodulin Complexed With Ba" 100.00 149 98.65 99.32 2.10e-98 PDB 2VAS "Myosin Vi (Md-Insert2-Cam, Delta-Insert1) Post-Rigor State" 100.00 149 99.32 100.00 5.25e-99 PDB 2VAY "Calmodulin Complexed With Cav1.1 Iq Peptide" 98.65 146 98.63 99.32 6.76e-97 PDB 2VB6 "Myosin Vi (Md-Insert2-Cam, Delta Insert1) Post-Rigor State ( Crystal Form 2)" 100.00 149 98.65 100.00 1.04e-98 PDB 2W73 "High-Resolution Structure Of The Complex Between Calmodulin And A Peptide From Calcineurin A" 100.00 149 98.65 99.32 2.10e-98 PDB 2WEL "Crystal Structure Of Su6656-Bound CalciumCALMODULIN- Dependent Protein Kinase Ii Delta In Complex With Calmodulin" 100.00 150 98.65 99.32 1.93e-98 PDB 2X0G "X-ray Structure Of A Dap-kinase Calmodulin Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 2X51 "M6 Delta Insert1" 100.00 149 99.32 100.00 5.25e-99 PDB 2Y4V "Crystal Structure Of Human Calmodulin In Complex With A Dap Kinase-1 Mutant (W305y) Peptide" 100.00 149 98.65 99.32 2.10e-98 PDB 2YGG "Complex Of Cambr And Cam" 100.00 150 98.65 99.32 2.08e-98 PDB 3BXK "Crystal Structure Of The PQ-Type Calcium Channel (Cav2.1) Iq Domain And Ca2+calmodulin Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3BXL "Crystal Structure Of The R-Type Calcium Channel (Cav2.3) Iq Domain And Ca2+calmodulin Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3BYA "Structure Of A Calmodulin Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3CLN "Structure Of Calmodulin Refined At 2.2 Angstroms Resolution" 100.00 148 97.97 99.32 8.88e-98 PDB 3DVE "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3DVJ "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain (Without Cloning Artifact, Hm To Tv) Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3DVK "Crystal Structure Of Ca2+CAM-Cav2.3 Iq Domain Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3DVM "Crystal Structure Of Ca2+CAM-Cav2.1 Iq Domain Complex" 100.00 148 98.65 99.32 2.53e-98 PDB 3EK4 "Calcium-saturated Gcamp2 Monomer" 99.32 449 98.64 99.32 3.65e-94 PDB 3EK7 "Calcium-Saturated Gcamp2 Dimer" 99.32 449 98.64 99.32 3.65e-94 PDB 3EK8 "Calcium-Saturated Gcamp2 T116vG87R MUTANT MONOMER" 99.32 449 98.64 99.32 3.65e-94 PDB 3EKH "Calcium-Saturated Gcamp2 T116vK378W MUTANT MONOMER" 99.32 449 97.96 98.64 3.61e-93 PDB 3EVU "Crystal Structure Of Calcium Bound Dimeric Gcamp2, (#1)" 99.32 449 98.64 99.32 3.65e-94 PDB 3EVV "Crystal Structure Of Calcium Bound Dimeric Gcamp2 (#2)" 99.32 449 98.64 99.32 3.65e-94 PDB 3EWT "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 98.65 99.32 8.90e-99 PDB 3EWV "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 98.65 99.32 8.90e-99 PDB 3G43 "Crystal Structure Of The Calmodulin-Bound Cav1.2 C-Terminal Regulatory Domain Dimer" 100.00 148 98.65 99.32 2.53e-98 PDB 3GN4 "Myosin Lever Arm" 100.00 149 99.32 100.00 5.25e-99 PDB 3GOF "Calmodulin Bound To Peptide From Macrophage Nitric Oxide Synthase" 100.00 148 98.65 99.32 2.53e-98 PDB 3HR4 "Human Inos Reductase And Calmodulin Complex" 100.00 149 98.65 99.32 2.10e-98 PDB 3IF7 "Structure Of Calmodulin Complexed With Its First Endogenous Inhibitor, Sphingosylphosphorylcholine" 100.00 148 98.65 99.32 2.53e-98 PDB 3J41 "Pseudo-atomic Model Of The Aquaporin-0/calmodulin Complex Derived From Electron Microscopy" 100.00 149 98.65 99.32 2.10e-98 PDB 3L9I "Myosin Vi Nucleotide-Free (Mdinsert2) L310g Mutant Crystal Structure" 100.00 149 99.32 100.00 5.25e-99 PDB 3O77 "The Structure Of Ca2+ Sensor (Case-16)" 99.32 415 98.64 99.32 1.88e-94 PDB 3O78 "The Structure Of Ca2+ Sensor (Case-12)" 99.32 415 98.64 99.32 2.16e-94 PDB 3OXQ "Crystal Structure Of Ca2+CAM-Cav1.2 Pre-IqIQ DOMAIN COMPLEX" 100.00 149 98.65 99.32 2.10e-98 PDB 3SG2 "Crystal Structure Of Gcamp2-t116v,d381y" 99.32 449 97.96 98.64 4.73e-93 PDB 3SG3 "Crystal Structure Of Gcamp3-d380y" 99.32 449 97.28 98.64 3.03e-92 PDB 3SG6 "Crystal Structure Of Dimeric Gcamp2-lia(linker 1)" 99.32 450 98.64 99.32 3.76e-94 PDB 3SG7 "Crystal Structure Of Gcamp3-kf(linker 1)" 99.32 448 97.96 99.32 3.12e-93 PDB 3SJQ "Crystal Structure Of A Small Conductance Potassium Channel Splice Variant Complexed With Calcium-Calmodulin" 100.00 149 98.65 99.32 2.10e-98 PDB 3SUI "Crystal Structure Of Ca2+-Calmodulin In Complex With A Trpv1 C- Terminal Peptide" 100.00 149 98.65 99.32 2.10e-98 PDB 3U0K "Crystal Structure Of The Genetically Encoded Calcium Indicator Rcamp" 99.32 440 97.28 98.64 9.70e-93 PDB 3WFN "Crystal Structure Of Nav1.6 Iq Motif In Complex With Apo-cam" 100.00 182 98.65 99.32 3.17e-98 PDB 4ANJ "Myosin Vi (Mdinsert2-Gfp Fusion) Pre-Powerstroke State (Mg.Adp.Alf4)" 100.00 149 99.32 100.00 5.25e-99 PDB 4BW7 "Calmodulin In Complex With Strontium" 100.00 149 98.65 99.32 2.10e-98 PDB 4BW8 "Calmodulin With Small Bend In Central Helix" 100.00 149 98.65 99.32 2.10e-98 PDB 4BYF "Crystal Structure Of Human Myosin 1c In Complex With Calmodulin In The Pre-power Stroke State" 100.00 149 98.65 99.32 2.10e-98 PDB 4CLN "Structure Of A Recombinant Calmodulin From Drosophila Melanogaster Refined At 2.2-Angstroms Resolution" 100.00 148 99.32 100.00 5.72e-99 PDB 4DBP "Myosin Vi Nucleotide-free (mdinsert2) D179y Crystal Structure" 100.00 149 99.32 100.00 5.25e-99 PDB 4DBQ "Myosin Vi D179y (md-insert2-cam, Delta-insert1) Post-rigor State" 100.00 149 99.32 100.00 5.25e-99 PDB 4DCK "Crystal Structure Of The C-Terminus Of Voltage-Gated Sodium Channel In Complex With Fgf13 And Cam" 100.00 149 98.65 99.32 2.10e-98 PDB 4DJC "1.35 A Crystal Structure Of The Nav1.5 Diii-Iv-CaCAM COMPLEX" 100.00 152 98.65 99.32 2.30e-98 PDB 4E50 "Calmodulin And Ng Peptide Complex" 100.00 185 98.65 99.32 1.33e-98 PDB 4EHQ "Crystal Structure Of Calmodulin Binding Domain Of Orai1 In Complex With Ca2+CALMODULIN DISPLAYS A UNIQUE BINDING MODE" 100.00 148 98.65 99.32 2.53e-98 PDB 4G27 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And P" 100.00 149 98.65 99.32 2.10e-98 PDB 4G28 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And E" 100.00 149 98.65 99.32 2.10e-98 PDB 4HEX "A Novel Conformation Of Calmodulin" 100.00 156 98.65 99.32 1.08e-98 PDB 4IK1 "High Resolution Structure Of Gcampj At Ph 8.5" 99.32 448 97.28 98.64 3.01e-92 PDB 4IK3 "High Resolution Structure Of Gcamp3 At Ph 8.5" 99.32 448 97.96 99.32 2.57e-93 PDB 4IK4 "High Resolution Structure Of Gcamp3 At Ph 5.0" 99.32 448 97.96 99.32 2.57e-93 PDB 4IK5 "High Resolution Structure Of Delta-rest-gcamp3" 99.32 414 97.96 99.32 1.14e-93 PDB 4IK8 "High Resolution Structure Of Gcamp3 Dimer Form 1 At Ph 7.5" 99.32 448 97.96 99.32 2.57e-93 PDB 4IK9 "High Resolution Structure Of Gcamp3 Dimer Form 2 At Ph 7.5" 99.32 448 97.96 99.32 2.57e-93 PDB 4J9Y "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant" 100.00 149 98.65 99.32 2.10e-98 PDB 4J9Z "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And N" 100.00 149 98.65 99.32 2.10e-98 PDB 4JPZ "Voltage-gated Sodium Channel 1.2 C-terminal Domain In Complex With Fgf13u And Ca2+/calmodulin" 100.00 149 98.65 99.32 2.10e-98 PDB 4JQ0 "Voltage-gated Sodium Channel 1.5 C-terminal Domain In Complex With Fgf12b And Ca2+/calmodulin" 100.00 149 98.65 99.32 2.10e-98 PDB 4L79 "Crystal Structure Of Nucleotide-free Myosin 1b Residues 1-728 With Bound Calmodulin" 100.00 149 98.65 99.32 2.10e-98 PDB 4LZX "Complex Of Iqcg And Ca2+-free Cam" 100.00 148 98.65 99.32 2.53e-98 PDB 4M1L "Complex Of Iqcg And Ca2+-bound Cam" 100.00 148 98.65 99.32 2.53e-98 PDB 4PJJ "Myosin Vi (md-insert2-cam, Delta-insert1) Post-rigor State - Long Soaking With Po4" 100.00 149 98.65 100.00 1.04e-98 PDB 4Q5U "Structure Of Calmodulin Bound To Its Recognition Site From Calcineurin" 100.00 149 98.65 99.32 2.10e-98 PDB 4QNH "Calcium-calmodulin (t79d) Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Sk2-a" 100.00 149 97.97 98.65 3.44e-97 PDB 4R8G "Crystal Structure Of Myosin-1c Tail In Complex With Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 4UMO "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 98.65 99.32 2.10e-98 PDB 4UPU "Crystal Structure Of Ip3 3-k Calmodulin Binding Region In Complex With Calmodulin" 100.00 148 98.65 99.32 2.53e-98 PDB 4V0C "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 98.65 99.32 2.10e-98 DBJ BAA08302 "calmodulin [Homo sapiens]" 100.00 149 98.65 99.32 2.10e-98 DBJ BAA11896 "calmodulin [Anas platyrhynchos]" 100.00 149 98.65 99.32 2.10e-98 DBJ BAA19786 "calmodulin [Branchiostoma lanceolatum]" 100.00 149 99.32 100.00 5.25e-99 DBJ BAA19787 "calmodulin [Branchiostoma floridae]" 100.00 149 99.32 100.00 5.25e-99 DBJ BAA19788 "calmodulin [Halocynthia roretzi]" 100.00 149 99.32 100.00 5.25e-99 EMBL CAA10601 "calmodulin [Caenorhabditis elegans]" 100.00 149 99.32 99.32 1.16e-98 EMBL CAA32050 "calmodulin [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 EMBL CAA32062 "calmodulin II [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 EMBL CAA32119 "calmodulin [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 EMBL CAA32120 "calmodulin [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 GB AAA35635 "calmodulin [Homo sapiens]" 100.00 149 98.65 99.32 2.10e-98 GB AAA35641 "calmodulin [Homo sapiens]" 100.00 149 98.65 99.32 2.10e-98 GB AAA37365 "calmodulin synthesis [Mus musculus]" 100.00 149 98.65 99.32 2.10e-98 GB AAA40862 "calmodulin [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 GB AAA40863 "calmodulin [Rattus norvegicus]" 100.00 149 98.65 99.32 2.10e-98 PIR JC1305 "calmodulin - Japanese medaka" 100.00 149 98.65 99.32 2.10e-98 PIR MCON "calmodulin - salmon" 100.00 148 98.65 99.32 2.53e-98 PRF 0711223A calmodulin 100.00 148 97.97 100.00 3.63e-97 REF NP_001008160 "calmodulin [Xenopus (Silurana) tropicalis]" 100.00 149 98.65 99.32 2.10e-98 REF NP_001009759 "calmodulin [Ovis aries]" 100.00 149 98.65 99.32 2.10e-98 REF NP_001027633 "calmodulin [Ciona intestinalis]" 100.00 149 97.97 98.65 1.55e-97 REF NP_001039714 "calmodulin [Bos taurus]" 100.00 149 98.65 99.32 2.10e-98 REF NP_001040234 "calmodulin [Bombyx mori]" 100.00 149 99.32 100.00 5.25e-99 SP O02367 "RecName: Full=Calmodulin; Short=CaM; AltName: Full=Ci-CaM" 100.00 149 97.97 98.65 1.55e-97 SP O16305 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 99.32 99.32 1.16e-98 SP O96081 "RecName: Full=Calmodulin-B; Short=CaM B" 100.00 149 98.65 99.32 3.05e-98 SP P02594 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 97.97 99.32 6.47e-98 SP P02595 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 97.97 100.00 3.63e-97 TPG DAA13808 "TPA: calmodulin 2-like [Bos taurus]" 100.00 216 97.30 97.97 1.14e-96 TPG DAA18029 "TPA: calmodulin [Bos taurus]" 100.00 149 97.97 99.32 1.14e-97 TPG DAA19590 "TPA: calmodulin 3 [Bos taurus]" 100.00 149 98.65 99.32 2.10e-98 TPG DAA24777 "TPA: calmodulin 2-like [Bos taurus]" 100.00 149 98.65 99.32 2.10e-98 TPG DAA24988 "TPA: calmodulin 2-like isoform 1 [Bos taurus]" 100.00 149 98.65 99.32 2.10e-98 stop_ save_ save_ssMLCK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ssMLCK _Molecular_mass 2972.567 _Mol_thiol_state 'not present' _Details . _Residue_count 26 _Mol_residue_sequence ; KRRWKKNFIAVSAANRFKKI SSSGAL ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ARG 3 ARG 4 TRP 5 LYS 6 LYS 7 ASN 8 PHE 9 ILE 10 ALA 11 VAL 12 SER 13 ALA 14 ALA 15 ASN 16 ARG 17 PHE 18 LYS 19 LYS 20 ILE 21 SER 22 SER 23 SER 24 GLY 25 ALA 26 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 7028 "WFF peptide" 69.23 18 100.00 100.00 6.00e-02 PDB 2B8K "12-Subunit Rna Polymerase Ii" 100.00 215 100.00 100.00 7.07e-08 PDB 2BBM "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 26 100.00 100.00 4.12e-07 PDB 2BBN "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 26 100.00 100.00 4.12e-07 PDB 2LV6 "The Complex Between Ca-calmodulin And Skeletal Muscle Myosin Light Chain Kinase From Combination Of Nmr And Aqueous And Contras" 100.00 26 100.00 100.00 4.12e-07 PDB 3KF9 "Crystal Structure Of The SdcenSKMLCK COMPLEX" 84.62 22 100.00 100.00 2.74e-04 PDB 3P9D "The Crystal Structure Of Yeast Cct Reveals Intrinsic Asymmetry Of Eukaryotic Cytosolic Chaperonins" 100.00 590 100.00 100.00 1.51e-07 PDB 3P9E "The Crystal Structure Of Yeast Cct Reveals Intrinsic Asymmetry Of Eukaryotic Cytosolic Chaperonins" 100.00 590 100.00 100.00 1.51e-07 PDB 4AOL "The Crystal Structures Of The Eukaryotic Chaperonin Cct Reveal Its Functional Partitioning" 100.00 590 100.00 100.00 1.51e-07 PDB 4APK "The Crystal Structures Of The Eukaryotic Chaperonin Cct Reveal Its Functional Partitioning" 100.00 590 100.00 100.00 1.51e-07 PDB 4D8Q "Molecular Architecture Of The Eukaryotic Chaperonin TricCCT DERIVED By A Combination Of Chemical Crosslinking And Mass-Spectrom" 100.00 590 100.00 100.00 1.51e-07 PDB 4D8R "Molecular Architecture Of The Eukaryotic Chaperonin TricCCT DERIVED By A Combination Of Chemical Crosslinking And Mass-Spectrom" 100.00 590 100.00 100.00 1.51e-07 PDB 4GWP "Structure Of The Mediator Head Module From S. Cerevisiae" 100.00 407 100.00 100.00 4.09e-06 PDB 4GWQ "Structure Of The Mediator Head Module From S. Cerevisiae In Complex With The Carboxy-Terminal Domain (Ctd) Of Rna Polymerase Ii" 100.00 407 100.00 100.00 4.09e-06 PDB 4I43 "Crystal Structure Of Prp8:aar2 Complex" 100.00 1564 100.00 100.00 1.02e-06 DBJ BAD30083 "yellow cameleon 2.60 [synthetic construct]" 100.00 653 100.00 100.00 6.76e-08 DBJ BAD30084 "yellow cameleon 3.60 [synthetic construct]" 100.00 653 100.00 100.00 6.76e-08 DBJ BAD30085 "yellow cameleon 4.60 [synthetic construct]" 100.00 653 100.00 100.00 6.76e-08 DBJ BAD30086 "yellow cameleon 3.60-pm [synthetic construct]" 100.00 691 100.00 100.00 6.97e-08 DBJ BAI47180 "myosin light chain kinase 2 [synthetic construct]" 100.00 596 100.00 100.00 1.62e-07 EMBL CAA46981 "51aa protein with 3 functional units; keptide unit,Factor X unit, calmodulin binding unit [synthetic construct]" 100.00 52 100.00 100.00 2.27e-07 EMBL CAC81354 "skeletal muscle-specific myosin light chain kinase [Homo sapiens]" 100.00 596 100.00 100.00 1.62e-07 GB AAA31400 "myosin light chain kinase (EC 2.7.1.-) [Oryctolagus cuniculus]" 100.00 608 100.00 100.00 6.49e-08 GB AAC71016 "calmodulin-binding peptide-FLAG epitope fusion protein [Cloning vector pCALnFLAG]" 100.00 61 100.00 100.00 2.03e-07 GB AAH07753 "MYLK2 protein, partial [Homo sapiens]" 100.00 242 100.00 100.00 1.07e-07 GB AAH19408 "Mylk2 protein, partial [Mus musculus]" 100.00 240 100.00 100.00 8.82e-08 GB AAH69627 "Myosin light chain kinase 2 [Homo sapiens]" 100.00 596 100.00 100.00 1.62e-07 PRF 1507147A "myosin L kinase" 100.00 315 100.00 100.00 2.07e-07 REF NP_001074513 "myosin light chain kinase 2, skeletal/cardiac muscle [Mus musculus]" 100.00 613 100.00 100.00 1.12e-07 REF NP_001075705 "myosin light chain kinase 2, skeletal/cardiac muscle [Oryctolagus cuniculus]" 100.00 608 100.00 100.00 6.49e-08 REF NP_001077188 "myosin light chain kinase 2, skeletal/cardiac muscle [Bos taurus]" 100.00 623 100.00 100.00 6.58e-08 REF NP_149109 "myosin light chain kinase 2, skeletal/cardiac muscle [Homo sapiens]" 100.00 596 100.00 100.00 1.62e-07 REF XP_001499833 "PREDICTED: myosin light chain kinase 2, skeletal/cardiac muscle isoformX1 [Equus caballus]" 100.00 668 100.00 100.00 6.85e-08 SP A4IFM7 "RecName: Full=Myosin light chain kinase 2, skeletal/cardiac muscle; Short=MLCK2 [Bos taurus]" 100.00 623 100.00 100.00 6.58e-08 SP P07313 "RecName: Full=Myosin light chain kinase 2, skeletal/cardiac muscle; Short=MLCK2 [Oryctolagus cuniculus]" 100.00 608 100.00 100.00 6.49e-08 SP P20689 "RecName: Full=Myosin light chain kinase 2, skeletal/cardiac muscle; Short=MLCK2 [Rattus norvegicus]" 100.00 610 100.00 100.00 6.50e-08 SP Q8VCR8 "RecName: Full=Myosin light chain kinase 2, skeletal/cardiac muscle; Short=MLCK2 [Mus musculus]" 100.00 613 100.00 100.00 1.12e-07 SP Q9H1R3 "RecName: Full=Myosin light chain kinase 2, skeletal/cardiac muscle; Short=MLCK2 [Homo sapiens]" 100.00 596 100.00 100.00 1.62e-07 TPG DAA23271 "TPA: myosin light chain kinase 2, skeletal/cardiac muscle [Bos taurus]" 100.00 623 100.00 100.00 6.58e-08 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Calmodulin Human 9606 Eukaryota Metazoa Homo sapiens $ssMLCK Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Calmodulin 'recombinant technology' . . . BL21 'codon-plus (DE3) RIPL' pET21a $ssMLCK 'chemical synthesis' . . . . . . $entity_CA 'obtained from a vendor' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Calmodulin 0.3 mM '[U-13C; U-15N; U-2H]' $ssMLCK 0.3 mM 'natural abundance' $entity_CA 3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Calmodulin . mM 0.06 0.25 '[U-13C; U-15N; U-2H]' $ssMLCK . mM 0.06 0.25 'natural abundance' $entity_CA 3 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Custom _Saveframe_category software _Name Custom _Version . loop_ _Vendor _Address _Electronic_address Grishaev . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Grid search procedure for rigid-body optimization of the relative domain positions against RDC and SAXS data' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details 'used for optimization of the linker ends connecting N- and C-terminal domains of calmodulin int he complex with MLCK' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; CaM/MLCK in aqueous buffer with 3mM CaCl2 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'CaM/MLCK in 65% sucrose buffer with 3uM PbCl2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.15 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.754 internal direct . . . 1.0 'protein backbone amides' N 15 nitrogen ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Calmodulin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN H H 8.347 . 1 2 3 3 GLN N N 120.996 . 1 3 4 4 LEU H H 8.254 . 1 4 4 4 LEU N N 124.429 . 1 5 5 5 THR H H 8.768 . 1 6 5 5 THR N N 113.937 . 1 7 6 6 GLU H H 8.929 . 1 8 6 6 GLU N N 120.853 . 1 9 7 7 GLU H H 8.473 . 1 10 7 7 GLU N N 120.555 . 1 11 8 8 GLN H H 7.717 . 1 12 8 8 GLN N N 119.379 . 1 13 9 9 ILE H H 8.485 . 1 14 9 9 ILE N N 120.599 . 1 15 10 10 ALA H H 7.981 . 1 16 10 10 ALA N N 122.315 . 1 17 11 11 GLU H H 7.834 . 1 18 11 11 GLU N N 119.078 . 1 19 12 12 PHE H H 8.238 . 1 20 12 12 PHE N N 117.646 . 1 21 13 13 LYS H H 9.164 . 1 22 13 13 LYS N N 123.393 . 1 23 14 14 GLU H H 8.188 . 1 24 14 14 GLU N N 120.423 . 1 25 15 15 ALA H H 8.144 . 1 26 15 15 ALA N N 123.615 . 1 27 16 16 PHE H H 8.843 . 1 28 16 16 PHE N N 119.734 . 1 29 17 17 SER H H 8.009 . 1 30 17 17 SER N N 114.963 . 1 31 18 18 LEU H H 7.410 . 1 32 18 18 LEU N N 120.314 . 1 33 19 19 PHE H H 7.226 . 1 34 19 19 PHE N N 115.206 . 1 35 20 20 ASP H H 7.644 . 1 36 20 20 ASP N N 117.467 . 1 37 21 21 LYS H H 7.485 . 1 38 21 21 LYS N N 123.678 . 1 39 22 22 ASP H H 8.013 . 1 40 22 22 ASP N N 114.531 . 1 41 23 23 GLY H H 7.637 . 1 42 23 23 GLY N N 110.174 . 1 43 24 24 ASP H H 8.452 . 1 44 24 24 ASP N N 121.917 . 1 45 25 25 GLY H H 10.557 . 1 46 25 25 GLY N N 113.602 . 1 47 26 26 THR H H 8.128 . 1 48 26 26 THR N N 112.486 . 1 49 27 27 ILE H H 9.975 . 1 50 27 27 ILE N N 127.198 . 1 51 28 28 THR H H 8.382 . 1 52 28 28 THR N N 116.943 . 1 53 29 29 THR H H 9.065 . 1 54 29 29 THR N N 113.249 . 1 55 30 30 LYS H H 7.520 . 1 56 30 30 LYS N N 121.355 . 1 57 31 31 GLU H H 7.654 . 1 58 31 31 GLU N N 122.574 . 1 59 32 32 LEU H H 8.669 . 1 60 32 32 LEU N N 121.075 . 1 61 33 33 GLY H H 8.647 . 1 62 33 33 GLY N N 106.479 . 1 63 34 34 THR H H 7.845 . 1 64 34 34 THR N N 118.569 . 1 65 35 35 VAL H H 7.550 . 1 66 35 35 VAL N N 123.149 . 1 67 36 36 MET H H 8.476 . 1 68 36 36 MET N N 117.276 . 1 69 37 37 ARG H H 8.539 . 1 70 37 37 ARG N N 118.981 . 1 71 38 38 SER H H 7.972 . 1 72 38 38 SER N N 120.097 . 1 73 39 39 LEU H H 7.298 . 1 74 39 39 LEU N N 119.469 . 1 75 40 40 GLY H H 7.775 . 1 76 40 40 GLY N N 107.845 . 1 77 41 41 GLN H H 7.945 . 1 78 41 41 GLN N N 119.289 . 1 79 42 42 ASN H H 8.652 . 1 80 42 42 ASN N N 116.758 . 1 81 44 44 THR H H 8.821 . 1 82 44 44 THR N N 113.911 . 1 83 45 45 GLU H H 8.744 . 1 84 45 45 GLU N N 120.879 . 1 85 46 46 ALA H H 8.214 . 1 86 46 46 ALA N N 121.605 . 1 87 47 47 GLU H H 7.659 . 1 88 47 47 GLU N N 119.501 . 1 89 48 48 LEU H H 8.177 . 1 90 48 48 LEU N N 120.480 . 1 91 49 49 GLN H H 7.997 . 1 92 49 49 GLN N N 118.369 . 1 93 50 50 ASP H H 7.900 . 1 94 50 50 ASP N N 120.856 . 1 95 51 51 MET H H 8.038 . 1 96 51 51 MET N N 119.982 . 1 97 52 52 ILE H H 7.478 . 1 98 52 52 ILE N N 116.643 . 1 99 53 53 ASN H H 8.646 . 1 100 53 53 ASN N N 117.435 . 1 101 54 54 GLU H H 7.555 . 1 102 54 54 GLU N N 116.901 . 1 103 55 55 VAL H H 7.074 . 1 104 55 55 VAL N N 112.988 . 1 105 56 56 ASP H H 7.763 . 1 106 56 56 ASP N N 122.343 . 1 107 57 57 ALA H H 7.967 . 1 108 57 57 ALA N N 131.834 . 1 109 58 58 ASP H H 8.177 . 1 110 58 58 ASP N N 114.591 . 1 111 59 59 GLY H H 7.547 . 1 112 59 59 GLY N N 109.453 . 1 113 60 60 ASN H H 8.146 . 1 114 60 60 ASN N N 119.709 . 1 115 61 61 GLY H H 10.568 . 1 116 61 61 GLY N N 114.187 . 1 117 62 62 THR H H 7.565 . 1 118 62 62 THR N N 108.935 . 1 119 63 63 ILE H H 8.702 . 1 120 63 63 ILE N N 124.173 . 1 121 64 64 ASP H H 9.023 . 1 122 64 64 ASP N N 129.411 . 1 123 65 65 PHE H H 8.854 . 1 124 65 65 PHE N N 118.894 . 1 125 67 67 GLU H H 8.328 . 1 126 67 67 GLU N N 118.803 . 1 127 68 68 PHE H H 8.561 . 1 128 68 68 PHE N N 125.025 . 1 129 69 69 LEU H H 8.675 . 1 130 69 69 LEU N N 120.532 . 1 131 70 70 THR H H 7.889 . 1 132 70 70 THR N N 116.007 . 1 133 71 71 MET H H 7.395 . 1 134 71 71 MET N N 121.214 . 1 135 72 72 MET H H 7.435 . 1 136 72 72 MET N N 115.320 . 1 137 73 73 ALA H H 7.816 . 1 138 73 73 ALA N N 122.137 . 1 139 74 74 ARG H H 6.984 . 1 140 74 74 ARG N N 119.503 . 1 141 75 75 LYS H H 8.492 . 1 142 75 75 LYS N N 125.011 . 1 143 76 76 MET H H 8.622 . 1 144 76 76 MET N N 124.810 . 1 145 77 77 LYS H H 8.651 . 1 146 77 77 LYS N N 123.044 . 1 147 78 78 ASP H H 8.583 . 1 148 78 78 ASP N N 121.067 . 1 149 79 79 THR H H 7.708 . 1 150 79 79 THR N N 113.719 . 1 151 80 80 ASP H H 8.135 . 1 152 80 80 ASP N N 124.596 . 1 153 81 81 SER H H 8.500 . 1 154 81 81 SER N N 117.936 . 1 155 82 82 GLU H H 8.290 . 1 156 82 82 GLU N N 122.349 . 1 157 83 83 GLU H H 7.924 . 1 158 83 83 GLU N N 120.441 . 1 159 84 84 GLU H H 8.045 . 1 160 84 84 GLU N N 118.776 . 1 161 85 85 ILE H H 8.112 . 1 162 85 85 ILE N N 122.610 . 1 163 86 86 ARG H H 8.366 . 1 164 86 86 ARG N N 123.293 . 1 165 87 87 GLU H H 8.587 . 1 166 87 87 GLU N N 118.855 . 1 167 88 88 ALA H H 8.017 . 1 168 88 88 ALA N N 122.022 . 1 169 89 89 PHE H H 8.902 . 1 170 89 89 PHE N N 120.927 . 1 171 90 90 ARG H H 7.937 . 1 172 90 90 ARG N N 115.931 . 1 173 91 91 VAL H H 7.236 . 1 174 91 91 VAL N N 118.340 . 1 175 92 92 PHE H H 7.051 . 1 176 92 92 PHE N N 115.491 . 1 177 93 93 ASP H H 7.970 . 1 178 93 93 ASP N N 116.797 . 1 179 94 94 LYS H H 7.384 . 1 180 94 94 LYS N N 125.790 . 1 181 95 95 ASP H H 8.262 . 1 182 95 95 ASP N N 114.644 . 1 183 96 96 GLY H H 7.812 . 1 184 96 96 GLY N N 110.192 . 1 185 97 97 ASN H H 8.343 . 1 186 97 97 ASN N N 120.536 . 1 187 98 98 GLY H H 10.642 . 1 188 98 98 GLY N N 113.490 . 1 189 99 99 PHE H H 7.634 . 1 190 99 99 PHE N N 117.067 . 1 191 100 100 ILE H H 10.178 . 1 192 100 100 ILE N N 127.928 . 1 193 101 101 SER H H 8.909 . 1 194 101 101 SER N N 124.410 . 1 195 102 102 ALA H H 9.250 . 1 196 102 102 ALA N N 123.613 . 1 197 103 103 ALA H H 8.248 . 1 198 103 103 ALA N N 118.961 . 1 199 104 104 GLU H H 7.909 . 1 200 104 104 GLU N N 121.176 . 1 201 105 105 LEU H H 8.528 . 1 202 105 105 LEU N N 122.109 . 1 203 106 106 ARG H H 8.668 . 1 204 106 106 ARG N N 118.097 . 1 205 107 107 HIS H H 8.052 . 1 206 107 107 HIS N N 120.650 . 1 207 108 108 VAL H H 7.857 . 1 208 108 108 VAL N N 119.062 . 1 209 109 109 MET H H 8.031 . 1 210 109 109 MET N N 116.585 . 1 211 110 110 THR H H 8.427 . 1 212 110 110 THR N N 115.483 . 1 213 111 111 ASN H H 7.929 . 1 214 111 111 ASN N N 124.320 . 1 215 112 112 LEU H H 7.675 . 1 216 112 112 LEU N N 119.170 . 1 217 113 113 GLY H H 7.498 . 1 218 113 113 GLY N N 104.913 . 1 219 114 114 GLU H H 8.044 . 1 220 114 114 GLU N N 121.948 . 1 221 115 115 LYS H H 8.437 . 1 222 115 115 LYS N N 125.351 . 1 223 116 116 LEU H H 8.099 . 1 224 116 116 LEU N N 126.107 . 1 225 117 117 THR H H 8.737 . 1 226 117 117 THR N N 113.725 . 1 227 118 118 ASP H H 8.844 . 1 228 118 118 ASP N N 121.675 . 1 229 119 119 GLU H H 8.638 . 1 230 119 119 GLU N N 120.054 . 1 231 120 120 GLU H H 7.631 . 1 232 120 120 GLU N N 120.904 . 1 233 121 121 VAL H H 7.821 . 1 234 121 121 VAL N N 121.716 . 1 235 122 122 ASP H H 7.995 . 1 236 122 122 ASP N N 120.410 . 1 237 123 123 GLU H H 8.050 . 1 238 123 123 GLU N N 119.960 . 1 239 124 124 MET H H 7.611 . 1 240 124 124 MET N N 120.154 . 1 241 125 125 ILE H H 8.108 . 1 242 125 125 ILE N N 121.465 . 1 243 126 126 ARG H H 8.385 . 1 244 126 126 ARG N N 118.324 . 1 245 127 127 GLU H H 7.969 . 1 246 127 127 GLU N N 117.616 . 1 247 128 128 ALA H H 7.112 . 1 248 128 128 ALA N N 117.785 . 1 249 129 129 ASP H H 7.924 . 1 250 129 129 ASP N N 118.689 . 1 251 130 130 ILE H H 8.171 . 1 252 130 130 ILE N N 128.653 . 1 253 131 131 ASP H H 8.315 . 1 254 131 131 ASP N N 117.198 . 1 255 132 132 GLY H H 7.572 . 1 256 132 132 GLY N N 109.424 . 1 257 133 133 ASP H H 8.327 . 1 258 133 133 ASP N N 121.692 . 1 259 134 134 GLY H H 10.239 . 1 260 134 134 GLY N N 113.412 . 1 261 135 135 GLN H H 7.914 . 1 262 135 135 GLN N N 115.680 . 1 263 136 136 VAL H H 9.104 . 1 264 136 136 VAL N N 126.116 . 1 265 137 137 ASN H H 9.520 . 1 266 137 137 ASN N N 129.845 . 1 267 138 138 TYR H H 8.239 . 1 268 138 138 TYR N N 119.110 . 1 269 139 139 GLU H H 8.002 . 1 270 139 139 GLU N N 119.239 . 1 271 140 140 GLU H H 8.661 . 1 272 140 140 GLU N N 120.537 . 1 273 141 141 PHE H H 8.390 . 1 274 141 141 PHE N N 124.460 . 1 275 142 142 VAL H H 8.631 . 1 276 142 142 VAL N N 119.726 . 1 277 143 143 THR H H 7.741 . 1 278 143 143 THR N N 120.005 . 1 279 144 144 MET H H 7.251 . 1 280 144 144 MET N N 117.270 . 1 281 145 145 MET H H 7.345 . 1 282 145 145 MET N N 113.128 . 1 283 146 146 THR H H 7.425 . 1 284 146 146 THR N N 109.194 . 1 285 147 147 ALA H H 7.454 . 1 286 147 147 ALA N N 127.217 . 1 287 148 148 LYS H H 7.980 . 1 288 148 148 LYS N N 127.522 . 1 stop_ save_