data_21018 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Compstatin 10 ; _BMRB_accession_number 21018 _BMRB_flat_file_name bmr21018.str _Entry_type new _Submission_date 2012-06-14 _Accession_date 2012-08-02 _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 Qu Hongchang . . 2 Ricklin Daniel . . 3 Bai Hongjun . . 4 Chen Hui . . 5 Reis Edimara . . 6 Maciejewski Mateusz . . 7 Tzekou Apostolia . . 8 DeAngelis Robert . . 9 Resuello Ranillo . . 10 Lupu Florea . . 11 Barlow Paul . . 12 Lambris John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-25 original BMRB 'update entry citation, etc.' 2012-11-02 original author 'original release; coordinate file not annotated' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'New analogs of the clinical complement inhibitor Compstatin with subnanomolar affinity and enhanced pharmacokinetic properties' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22795972 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qu Hongchang . . 2 Ricklin Daniel . . 3 Bai Hongjun . . 4 Chen Hui . . 5 Reis Edimara . . 6 Maciejewski Mateusz . . 7 Tzekou Apostolia . . 8 DeAngelis Robert . . 9 Resuello Ranillo . . 10 Lupu Florea . . 11 Barlow Paul . . 12 Lambris John . . stop_ _Journal_abbreviation Immunobiology _Journal_volume 218 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 496 _Page_last 505 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Compstatin_10 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Compstatin_10 $Compstatin_10 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_Compstatin_10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Compstatin_10 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence XICVXQDWXAHRCIX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 ILE 3 2 CYS 4 3 VAL 5 4 TRM 6 5 GLN 7 6 ASP 8 7 TRP 9 8 SAR 10 9 ALA 11 10 HIS 12 11 ARG 13 12 CYS 14 13 ILE 15 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_SAR _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common SARCOSINE _BMRB_code SAR _PDB_code SAR _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CN CN C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA2 HA2 H . 0 . ? HA3 HA3 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CN ? ? SING N H ? ? SING CA C ? ? SING CA HA2 ? ? SING CA HA3 ? ? DOUB C O ? ? SING C OXT ? ? SING CN HN1 ? ? SING CN HN2 ? ? SING CN HN3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_TRM _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID' _BMRB_code TRM _PDB_code TRM _Standard_residue_derivative . _Molecular_mass 162.145 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NG NG N . 0 . ? CD1 CD1 C . 0 . ? NE1 NE1 N . 0 . ? CE2 CE2 C . 0 . ? CZ2 CZ2 C . 0 . ? CH2 CH2 C . 0 . ? CZ3 CZ3 C . 0 . ? CE3 CE3 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HE11 HE11 H . 0 . ? HZ21 HZ21 H . 0 . ? HH21 HH21 H . 0 . ? HZ31 HZ31 H . 0 . ? HE31 HE31 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB NG CD1 ? ? SING NG CD2 ? ? SING CD1 NE1 ? ? SING CD1 C ? ? SING NE1 CE2 ? ? SING NE1 HE11 ? ? DOUB CE2 CZ2 ? ? SING CE2 CD2 ? ? SING CZ2 CH2 ? ? SING CZ2 HZ21 ? ? DOUB CH2 CZ3 ? ? SING CH2 HH21 ? ? SING CZ3 CE3 ? ? SING CZ3 HZ31 ? ? DOUB CE3 CD2 ? ? SING CE3 HE31 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Compstatin_10 . . . . . . 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 $Compstatin_10 '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 _Isotopic_labeling $Compstatin_10 5 mM 'natural abundance' Acetate 5 mM '[U-100% 2H]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 288 . K 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 TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 Compstatin_10 _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 0 1 ACE H1 H 2.006 0.002 1 2 0 1 ACE H2 H 2.006 0.002 1 3 0 1 ACE H3 H 2.006 0.002 1 4 1 2 ILE H H 8.162 0.001 1 5 1 2 ILE HA H 4.099 0.003 1 6 1 2 ILE HB H 1.794 0.002 1 7 1 2 ILE HG13 H 1.172 0.001 2 8 1 2 ILE HG12 H 1.432 0.001 2 9 1 2 ILE HD1 H 0.843 0.002 1 10 1 2 ILE HG2 H 0.881 0.003 1 11 2 3 CYS HA H 4.658 0.001 1 12 2 3 CYS H H 8.209 0.001 1 13 2 3 CYS HB3 H 2.852 0.001 1 14 2 3 CYS HB2 H 2.852 0.001 1 15 3 4 VAL HA H 4.127 0.001 1 16 3 4 VAL H H 8.389 0.002 1 17 3 4 VAL HB H 1.925 0 1 18 3 4 VAL HG2 H 0.819 0 2 19 3 4 VAL HG1 H 0.852 0.002 2 20 4 5 TRM HA H 4.402 0.084 1 21 4 5 TRM HM1 H 7.841 0.002 1 22 4 5 TRM HM2 H 7.841 0.002 1 23 4 5 TRM HM3 H 7.841 0.002 1 24 4 5 TRM HB3 H 3.101 0.037 2 25 4 5 TRM HD1 H 7.04 0 1 26 4 5 TRM HB2 H 3.097 0.04 2 27 4 5 TRM H H 8.41 0.001 1 28 4 5 TRM HZ2 H 7.266 . 1 29 4 5 TRM HZ3 H 6.864 0.002 1 30 4 5 TRM HE3 H 7.285 . 1 31 4 5 TRM HH2 H 6.92 0.003 1 32 5 6 GLN HE22 H 7.144 0.001 1 33 5 6 GLN HE21 H 6.571 0.003 1 34 5 6 GLN HA H 4.305 0.002 1 35 5 6 GLN H H 8.326 0.001 1 36 5 6 GLN HB3 H 1.773 0.001 2 37 5 6 GLN HG3 H 2.131 0.003 2 38 5 6 GLN HG2 H 2.063 0.002 2 39 5 6 GLN HB2 H 1.773 0.001 2 40 6 7 ASP H H 8.448 0.002 1 41 6 7 ASP HA H 4.639 0.001 1 42 6 7 ASP HB2 H 2.698 0.002 1 43 6 7 ASP HB3 H 2.698 0.002 1 44 7 8 TRP H H 7.569 0.002 1 45 7 8 TRP HA H 5.189 0.002 1 46 7 8 TRP HE1 H 10.181 0.001 1 47 7 8 TRP HD1 H 7.266 0.002 1 48 7 8 TRP HE3 H 7.51 0.003 1 49 7 8 TRP HB3 H 3.252 0.01 1 50 7 8 TRP HB2 H 3.252 0.01 1 51 7 8 TRP HZ3 H 7.156 0.003 1 52 7 8 TRP HZ2 H 7.455 0 1 53 7 8 TRP HH2 H 7.219 0.002 1 54 8 9 SAR HA3 H 3.582 0.01 1 55 8 9 SAR HA2 H 3.582 0.01 1 56 8 9 SAR HN1 H 4.232 0.002 1 57 8 9 SAR HN2 H 4.232 0.002 1 58 8 9 SAR HN3 H 4.232 0.002 1 59 9 10 ALA HA H 4.192 0.003 1 60 9 10 ALA H H 8.229 0.001 1 61 9 10 ALA HB H 1.252 0 1 62 10 11 HIS H H 8.383 0.002 1 63 10 11 HIS HA H 4.432 0.028 1 64 10 11 HIS HB3 H 2.573 0.002 2 65 10 11 HIS HB2 H 2.699 0.001 2 66 10 11 HIS HD2 H 7.292 0.001 1 67 11 12 ARG HH11 H 6.265 0.081 1 68 11 12 ARG HH12 H 6.725 0.048 1 69 11 12 ARG H H 8.018 0.002 1 70 11 12 ARG HA H 4.502 0.002 1 71 11 12 ARG HG3 H 1.423 0.003 2 72 11 12 ARG HG2 H 1.475 0.002 2 73 11 12 ARG HB3 H 1.701 0.001 2 74 11 12 ARG HB2 H 1.628 0.003 2 75 11 12 ARG HD3 H 3.039 0.003 1 76 11 12 ARG HE H 7.12 0.002 1 77 11 12 ARG HD2 H 3.039 0.003 1 78 12 13 CYS HA H 4.378 0.003 1 79 12 13 CYS H H 8.464 0.002 1 80 12 13 CYS HB3 H 2.69 0.001 1 81 12 13 CYS HB2 H 2.69 0.001 1 82 13 14 ILE HA H 4.146 0.003 1 83 13 14 ILE H H 8.439 0.001 1 84 13 14 ILE HD1 H 0.802 0.002 1 85 13 14 ILE HG2 H 0.894 0.004 1 86 13 14 ILE HG13 H 1.131 0.004 2 87 13 14 ILE HG12 H 1.429 0.004 2 88 13 14 ILE HB H 1.813 0.002 1 stop_ save_