data_4713 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural analysis of WW domains and design of a WW prototype ; _BMRB_accession_number 4713 _BMRB_flat_file_name bmr4713.str _Entry_type original _Submission_date 2000-04-11 _Accession_date 2000-04-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-15 original author . stop_ _Original_release_date 2000-06-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of WW domains and design of a WW prototype' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20264516 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Gervais V. . . 3 Civera C. . . 4 Oschkinat H. . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 7 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 375 _Page_last 379 _Year 2000 _Details . loop_ _Keyword NMR 'protein design' 'signal transduction' 'WW domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_p-WW _Saveframe_category molecular_system _Mol_system_name 'Prototype WW domain' _Abbreviation_common 'WW domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Prototype of WW domain' $p-WW stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p-WW _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common prototype _Name_variant prototype _Abbreviation_common 'WW domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; SMGLPPGWDEYKTHNGKTYY YNHNTKTSTWTDPRMSS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 GLY 4 LEU 5 PRO 6 PRO 7 GLY 8 TRP 9 ASP 10 GLU 11 TYR 12 LYS 13 THR 14 HIS 15 ASN 16 GLY 17 LYS 18 THR 19 TYR 20 TYR 21 TYR 22 ASN 23 HIS 24 ASN 25 THR 26 LYS 27 THR 28 SER 29 THR 30 TRP 31 THR 32 ASP 33 PRO 34 ARG 35 MET 36 SER 37 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 PDB 1E0M "Prototype Ww Domain" 100.00 37 100.00 100.00 1.39e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $p-WW . . . . . . 'no natural source' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $p-WW 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p-WW . mM 2 5 . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 _Details . save_ save_xeasy _Saveframe_category software _Name XEASY _Version 1.3.13 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 295 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TSP H 1 'methyl protons' ppm 0.00 internal direct spherical internal parallel_to_Bo 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_prototype_ww _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Prototype of WW domain' _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 GLY HA3 H 3.712 0.02 1 2 . 3 GLY HA2 H 3.520 0.02 1 3 . 4 LEU H H 8.271 0.02 1 4 . 4 LEU HA H 4.125 0.02 1 5 . 4 LEU HB2 H 1.728 0.02 2 6 . 4 LEU HB3 H 1.277 0.02 2 7 . 4 LEU HG H 1.609 0.02 1 8 . 4 LEU HD1 H 0.933 0.02 2 9 . 4 LEU HD2 H 0.625 0.02 2 10 . 5 PRO HA H 3.626 0.02 1 11 . 5 PRO HB2 H 1.560 0.02 2 12 . 5 PRO HB3 H 1.170 0.02 2 13 . 5 PRO HG2 H 1.827 0.02 2 14 . 5 PRO HG3 H 1.704 0.02 2 15 . 5 PRO HD2 H 2.874 0.02 2 16 . 5 PRO HD3 H 3.351 0.02 2 17 . 6 PRO HA H 4.195 0.02 1 18 . 6 PRO HB2 H 2.152 0.02 1 19 . 6 PRO HG2 H 1.967 0.02 1 20 . 6 PRO HD2 H 3.454 0.02 1 21 . 6 PRO HD3 H 3.124 0.02 1 22 . 7 GLY H H 8.737 0.02 1 23 . 7 GLY HA3 H 3.985 0.02 1 24 . 7 GLY HA2 H 3.366 0.02 1 25 . 8 TRP H H 7.418 0.02 1 26 . 8 TRP HA H 5.283 0.02 1 27 . 8 TRP HB2 H 3.124 0.02 2 28 . 8 TRP HB3 H 2.883 0.02 2 29 . 8 TRP HD1 H 6.892 0.02 1 30 . 8 TRP HE3 H 7.346 0.02 1 31 . 8 TRP HE1 H 10.432 0.02 1 32 . 8 TRP HZ3 H 6.849 0.02 1 33 . 8 TRP HZ2 H 7.412 0.02 1 34 . 8 TRP HH2 H 7.006 0.02 1 35 . 9 ASP H H 9.230 0.02 1 36 . 9 ASP HA H 4.991 0.02 1 37 . 9 ASP HB2 H 2.448 0.02 2 38 . 9 ASP HB3 H 2.274 0.02 2 39 . 10 GLU H H 8.448 0.02 1 40 . 10 GLU HA H 4.567 0.02 1 41 . 10 GLU HB2 H 1.758 0.02 1 42 . 10 GLU HG2 H 3.160 0.02 1 43 . 11 TYR H H 8.411 0.02 1 44 . 11 TYR HA H 4.540 0.02 1 45 . 11 TYR HB2 H 2.557 0.02 2 46 . 11 TYR HB3 H 1.080 0.02 2 47 . 11 TYR HD2 H 6.693 0.02 3 48 . 11 TYR HE1 H 6.503 0.02 1 49 . 11 TYR HE2 H 6.503 0.02 1 50 . 11 TYR HD1 H 6.682 0.02 3 51 . 12 LYS H H 8.106 0.02 1 52 . 12 LYS HA H 5.263 0.02 1 53 . 12 LYS HB2 H 1.580 0.02 2 54 . 12 LYS HB3 H 1.471 0.02 2 55 . 12 LYS HG2 H 1.258 0.02 1 56 . 12 LYS HD2 H 1.410 0.02 1 57 . 12 LYS HE2 H 2.795 0.02 1 58 . 13 THR H H 9.089 0.02 1 59 . 13 THR HA H 4.601 0.02 1 60 . 13 THR HB H 4.676 0.02 1 61 . 13 THR HG2 H 1.328 0.02 1 62 . 14 HIS H H 7.642 0.02 1 63 . 14 HIS HA H 4.322 0.02 1 64 . 14 HIS HB2 H 1.716 0.02 2 65 . 14 HIS HB3 H 1.561 0.02 2 66 . 14 HIS HD2 H 6.255 0.02 1 67 . 14 HIS HE1 H 7.409 0.02 1 68 . 15 ASN H H 7.811 0.02 1 69 . 15 ASN HA H 4.316 0.02 1 70 . 15 ASN HB2 H 1.981 0.02 2 71 . 15 ASN HB3 H 1.854 0.02 2 72 . 15 ASN HD22 H 6.696 0.02 1 73 . 16 GLY H H 7.798 0.02 1 74 . 16 GLY HA3 H 4.050 0.02 1 75 . 16 GLY HA2 H 3.545 0.02 1 76 . 17 LYS H H 7.651 0.02 1 77 . 17 LYS HA H 4.468 0.02 1 78 . 17 LYS HB2 H 1.880 0.02 2 79 . 17 LYS HB3 H 1.696 0.02 2 80 . 17 LYS HG2 H 1.402 0.02 2 81 . 17 LYS HG3 H 1.283 0.02 2 82 . 17 LYS HD2 H 1.166 0.02 1 83 . 17 LYS HE2 H 2.612 0.02 2 84 . 17 LYS HE3 H 2.475 0.02 2 85 . 18 THR H H 8.704 0.02 1 86 . 18 THR HA H 4.860 0.02 1 87 . 18 THR HB H 3.871 0.02 1 88 . 18 THR HG2 H 0.809 0.02 1 89 . 19 TYR H H 8.653 0.02 1 90 . 19 TYR HA H 4.720 0.02 1 91 . 19 TYR HB2 H 2.569 0.02 2 92 . 19 TYR HB3 H 2.407 0.02 2 93 . 19 TYR HD1 H 6.737 0.02 1 94 . 19 TYR HD2 H 6.737 0.02 1 95 . 19 TYR HE1 H 6.256 0.02 1 96 . 19 TYR HE2 H 6.256 0.02 1 97 . 20 TYR H H 8.898 0.02 1 98 . 20 TYR HA H 5.339 0.02 1 99 . 20 TYR HB2 H 2.947 0.02 2 100 . 20 TYR HB3 H 2.746 0.02 2 101 . 20 TYR HD1 H 6.593 0.02 1 102 . 20 TYR HD2 H 6.593 0.02 1 103 . 20 TYR HE1 H 6.723 0.02 1 104 . 20 TYR HE2 H 6.723 0.02 1 105 . 21 TYR H H 9.218 0.02 1 106 . 21 TYR HA H 5.480 0.02 1 107 . 21 TYR HB2 H 2.770 0.02 2 108 . 21 TYR HB3 H 2.648 0.02 2 109 . 21 TYR HD1 H 6.683 0.02 1 110 . 21 TYR HD2 H 6.683 0.02 1 111 . 21 TYR HE1 H 6.358 0.02 1 112 . 21 TYR HE2 H 6.358 0.02 1 113 . 22 ASN H H 7.763 0.02 1 114 . 22 ASN HA H 4.258 0.02 1 115 . 22 ASN HB2 H 1.947 0.02 2 116 . 22 ASN HB3 H -0.528 0.02 2 117 . 23 HIS H H 8.335 0.02 1 118 . 23 HIS HA H 3.921 0.02 1 119 . 23 HIS HB2 H 3.111 0.02 2 120 . 23 HIS HB3 H 3.045 0.02 2 121 . 23 HIS HD2 H 6.795 0.02 1 122 . 23 HIS HE1 H 7.026 0.02 1 123 . 24 ASN H H 8.211 0.02 1 124 . 24 ASN HA H 4.503 0.02 1 125 . 24 ASN HB2 H 2.787 0.02 2 126 . 24 ASN HB3 H 2.632 0.02 2 127 . 24 ASN HD21 H 7.542 0.02 1 128 . 24 ASN HD22 H 6.973 0.02 1 129 . 25 THR H H 7.466 0.02 1 130 . 25 THR HA H 4.093 0.02 1 131 . 25 THR HB H 4.172 0.02 1 132 . 25 THR HG2 H 0.871 0.02 1 133 . 26 LYS H H 7.760 0.02 1 134 . 26 LYS HA H 3.627 0.02 1 135 . 26 LYS HB2 H 2.013 0.02 2 136 . 26 LYS HB3 H 1.866 0.02 2 137 . 26 LYS HG2 H 1.555 0.02 2 138 . 26 LYS HG3 H 1.175 0.02 2 139 . 26 LYS HD2 H 1.177 0.02 1 140 . 26 LYS HE2 H 2.913 0.02 1 141 . 27 THR H H 6.779 0.02 1 142 . 27 THR HA H 4.392 0.02 1 143 . 27 THR HB H 3.639 0.02 1 144 . 27 THR HG2 H 1.095 0.02 1 145 . 28 SER H H 8.486 0.02 1 146 . 28 SER HA H 5.821 0.02 1 147 . 28 SER HB2 H 3.570 0.02 2 148 . 28 SER HB3 H 3.440 0.02 2 149 . 29 THR H H 9.387 0.02 1 150 . 29 THR HA H 4.779 0.02 1 151 . 29 THR HB H 4.236 0.02 1 152 . 29 THR HG2 H 1.351 0.02 1 153 . 30 TRP H H 8.483 0.02 1 154 . 30 TRP HA H 5.136 0.02 1 155 . 30 TRP HB2 H 3.651 0.02 2 156 . 30 TRP HB3 H 3.158 0.02 2 157 . 30 TRP HD1 H 7.298 0.02 1 158 . 30 TRP HE3 H 8.034 0.02 1 159 . 30 TRP HZ3 H 6.737 0.02 1 160 . 31 THR H H 8.490 0.02 1 161 . 31 THR HA H 4.169 0.02 1 162 . 31 THR HB H 3.861 0.02 1 163 . 31 THR HG2 H 1.020 0.02 1 164 . 32 ASP H H 8.290 0.02 1 165 . 32 ASP HA H 2.974 0.02 1 166 . 32 ASP HB2 H 2.521 0.02 2 167 . 32 ASP HB3 H 2.385 0.02 2 168 . 33 PRO HA H 3.892 0.02 1 169 . 33 PRO HB2 H 0.628 0.02 2 170 . 33 PRO HB3 H 0.374 0.02 2 171 . 33 PRO HG2 H 0.936 0.02 2 172 . 33 PRO HG3 H 0.041 0.02 2 173 . 33 PRO HD2 H 2.493 0.02 2 174 . 33 PRO HD3 H 2.387 0.02 2 175 . 34 ARG H H 8.217 0.02 1 176 . 34 ARG HA H 3.787 0.02 1 177 . 34 ARG HB2 H 1.732 0.02 2 178 . 34 ARG HB3 H 1.624 0.02 2 179 . 34 ARG HG2 H 1.495 0.02 2 180 . 34 ARG HG3 H 1.163 0.02 2 181 . 34 ARG HD2 H 2.921 0.02 1 182 . 35 MET H H 7.631 0.02 1 183 . 35 MET HA H 4.324 0.02 1 184 . 35 MET HB2 H 1.997 0.02 2 185 . 35 MET HB3 H 1.854 0.02 2 186 . 35 MET HG2 H 2.431 0.02 2 187 . 35 MET HG3 H 2.302 0.02 2 188 . 36 SER H H 7.817 0.02 1 189 . 36 SER HA H 4.345 0.02 1 190 . 36 SER HB2 H 3.745 0.02 2 191 . 36 SER HB3 H 3.688 0.02 2 192 . 37 SER H H 7.829 0.02 1 193 . 37 SER HA H 4.182 0.02 1 194 . 37 SER HB2 H 3.753 0.02 1 stop_ save_