data_7389 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; sPLA2 inhibitor 9 ; _BMRB_accession_number 7389 _BMRB_flat_file_name bmr7389.str _Entry_type new _Submission_date 2007-04-20 _Accession_date 2007-06-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Gopalakrishnakone P. P. . 6 Arjunan P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-20 original author . 2008-02-20 update BMRB . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_title ; Novel peptide inhibitors of human secretory phospholipase A2 with antiinflammatory activity: solution structure and molecular modeling. ; _Citation_status published _Citation_type journal _PubMed_ID 17973469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Arjunan P. . . 6 Ramapatna S. L. . 7 Kumna P. V. . 8 Gopalakrishnakone P. P. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 50 _Journal_issue 24 _Journal_CSD 0353 _Page_first 5938 _Page_last 5950 _Year 2007 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pip9 loop_ _Mol_system_component_name _Mol_label pip9 $pip9 stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_pip9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pip9 _Mol_thiol_state 'not present' _Mol_residue_sequence VDIHVWDGV loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ILE 4 HIS 5 VAL 6 TRP 7 ASP 8 GLY 9 VAL stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pip9 . . . . . . 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 $pip9 'recombinant technology' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details DMSO loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pip9 4.5 mM 'natural abundance' 'Dimethyl sulfoxide' 50 % 'natural abundance' H2O 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task refinement stop_ save_ save_CYANA2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' . . . pressure 1 . atm temperature . . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 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 loop_ _Experiment_label '2D NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pip9 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 1 1 VAL H H 8.612 0.020 1 2 1 1 VAL HA H 3.631 0.020 1 3 1 1 VAL HB H 2.104 0.020 1 4 1 1 VAL HG1 H 0.953 0.020 1 5 2 2 ASP H H 8.777 0.020 1 6 2 2 ASP HA H 4.739 0.020 1 7 2 2 ASP HB2 H 2.800 0.020 2 8 2 2 ASP HB3 H 2.663 0.020 2 9 3 3 ILE H H 8.062 0.020 1 10 3 3 ILE HA H 4.112 0.020 1 11 3 3 ILE HB H 1.765 0.020 1 12 3 3 ILE HD1 H 0.780 0.020 1 13 3 3 ILE HG12 H 1.221 0.020 2 14 3 3 ILE HG2 H 1.082 0.020 1 15 4 4 HIS H H 8.344 0.020 1 16 4 4 HIS HA H 4.622 0.020 1 17 4 4 HIS HB2 H 3.030 0.020 2 18 4 4 HIS HB3 H 3.040 0.020 2 19 4 4 HIS HD1 H 7.202 0.020 1 20 4 4 HIS HE1 H 8.612 0.020 1 21 5 5 VAL H H 7.768 0.020 1 22 5 5 VAL HA H 4.096 0.020 1 23 5 5 VAL HB H 1.970 0.020 1 24 5 5 VAL HG2 H 0.790 0.020 1 25 6 6 TRP H H 8.205 0.020 1 26 6 6 TRP HA H 4.559 0.020 1 27 6 6 TRP HB2 H 3.230 0.020 2 28 6 6 TRP HB3 H 3.084 0.020 2 29 6 6 TRP HD1 H 7.189 0.020 1 30 6 6 TRP HE3 H 7.589 0.020 1 31 7 7 ASP H H 8.213 0.020 1 32 7 7 ASP HA H 4.552 0.020 1 33 7 7 ASP HB2 H 2.684 0.020 2 34 7 7 ASP HB3 H 2.603 0.020 2 35 8 8 GLY H H 7.657 0.020 1 36 8 8 GLY HA2 H 3.729 0.020 2 37 8 8 GLY HA3 H 3.729 0.020 2 38 9 9 VAL H H 7.801 0.020 1 39 9 9 VAL HA H 4.150 0.020 1 40 9 9 VAL HB H 2.107 0.020 1 41 9 9 VAL HG2 H 0.910 0.020 1 stop_ save_