data_4088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Compstatin, a Potent Complement Inhibitor ; _BMRB_accession_number 4088 _BMRB_flat_file_name bmr4088.str _Entry_type original _Submission_date 1997-12-31 _Accession_date 1997-12-31 _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 Morikis D. . . 2 Assa-Munt N. . . 3 Sahu A. . . 4 Lambris J. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Compstatin, a Potent Complement Inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9541394 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morikis D. . . 2 Assa-Munt N. . . 3 Sahu A. . . 4 Lambris J. D. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 619 _Page_last 627 _Year 1998 _Details . loop_ _Keyword Complement C3 'Complement Inhibitor' NMR 'Peptide Structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Compstatin _Saveframe_category molecular_system _Mol_system_name Compstatin _Abbreviation_common Compstatin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Compstatin $Compstatin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Compstatin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Compstatin _Abbreviation_common Compstatin _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ICVVQDWGHHRCTX loop_ _Residue_seq_code _Residue_label 1 ILE 2 CYS 3 VAL 4 VAL 5 GLN 6 ASP 7 TRP 8 GLY 9 HIS 10 HIS 11 ARG 12 CYS 13 THR 14 NH2 stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-11-22 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 4088 Compstatin 100.00 13 100 100 0.71 PDB 1A1P 'Compstatin, Nmr, 21 Structures' 92.86 14 100 100 0.71 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:32:02 2011 ; 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 _Details $Compstatin . . . . . . ; Synthetic, identified by a phage-displayed random peptide library. ; 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 'chemical synthesis' . . . . . 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 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-plus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_DQ_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQ _Sample_label $sample_1 save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_JR-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name JR-NOESY _Sample_label $sample_1 save_ save_ROESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . n/a temperature 278 . 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 . H 1 . ppm . . . . . . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Compstatin _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 . 1 ILE HA H 3.89 0.01 . 2 . 1 ILE HB H 1.95 0.01 . 3 . 1 ILE HG12 H 1.46 0.01 . 4 . 1 ILE HG13 H 1.19 0.01 . 5 . 1 ILE HG2 H 0.97 0.01 . 6 . 1 ILE HD1 H 0.89 0.01 . 7 . 2 CYS H H 8.86 0.01 . 8 . 2 CYS HA H 4.86 0.01 . 9 . 2 CYS HB2 H 3.06 0.01 . 10 . 2 CYS HB3 H 3.06 0.01 . 11 . 3 VAL H H 8.79 0.01 . 12 . 3 VAL HA H 4.20 0.01 . 13 . 3 VAL HB H 2.07 0.01 . 14 . 3 VAL HG1 H 0.91 0.01 . 15 . 3 VAL HG2 H 0.91 0.01 . 16 . 4 VAL H H 8.41 0.01 . 17 . 4 VAL HA H 3.87 0.01 . 18 . 4 VAL HB H 1.93 0.01 . 19 . 4 VAL HG1 H 0.86 0.01 . 20 . 4 VAL HG2 H 0.80 0.01 . 21 . 5 GLN H H 8.47 0.01 . 22 . 5 GLN HA H 4.26 0.01 . 23 . 5 GLN HB2 H 1.70 0.01 . 24 . 5 GLN HB3 H 1.70 0.01 . 25 . 5 GLN HG2 H 2.18 0.01 . 26 . 5 GLN HG3 H 2.18 0.01 . 27 . 5 GLN HE21 H 7.41 0.01 . 28 . 5 GLN HE22 H 6.82 0.01 . 29 . 6 ASP H H 8.34 0.01 . 30 . 6 ASP HA H 4.56 0.01 . 31 . 6 ASP HB2 H 2.67 0.01 . 32 . 6 ASP HB3 H 2.67 0.01 . 33 . 7 TRP H H 7.94 0.01 . 34 . 7 TRP HA H 4.57 0.01 . 35 . 7 TRP HB2 H 3.30 0.01 . 36 . 7 TRP HB3 H 3.30 0.01 . 37 . 7 TRP HD1 H 7.25 0.01 . 38 . 7 TRP HE1 H 10.19 0.01 . 39 . 7 TRP HE3 H 7.55 0.01 . 40 . 7 TRP HZ2 H 7.46 0.01 . 41 . 7 TRP HZ3 H 7.15 0.01 . 42 . 7 TRP HH2 H 7.22 0.01 . 43 . 8 GLY H H 8.47 0.01 . 44 . 8 GLY HA2 H 3.72 0.01 . 45 . 8 GLY HA3 H 3.72 0.01 . 46 . 9 HIS H H 8.28 0.01 . 47 . 9 HIS HA H 4.61 0.01 . 48 . 9 HIS HB2 H 3.27 0.01 . 49 . 9 HIS HB3 H 3.03 0.01 . 50 . 9 HIS HD2 H 7.22 0.01 . 51 . 9 HIS HE1 H 8.47 0.01 . 52 . 10 HIS H H 8.59 0.01 . 53 . 10 HIS HA H 4.62 0.01 . 54 . 10 HIS HB2 H 3.19 0.01 . 55 . 10 HIS HB3 H 3.19 0.01 . 56 . 10 HIS HD2 H 7.18 0.01 . 57 . 10 HIS HE1 H 8.43 0.01 . 58 . 11 ARG H H 8.47 0.01 . 59 . 11 ARG HA H 4.40 0.01 . 60 . 11 ARG HB2 H 1.82 0.01 . 61 . 11 ARG HB3 H 1.71 0.01 . 62 . 11 ARG HG2 H 1.55 0.01 . 63 . 11 ARG HG3 H 1.55 0.01 . 64 . 11 ARG HD2 H 3.13 0.01 . 65 . 11 ARG HD3 H 3.13 0.01 . 66 . 11 ARG HE H 7.24 0.01 . 67 . 11 ARG HH11 H 6.89 0.01 . 68 . 11 ARG HH12 H 6.89 0.01 . 69 . 11 ARG HH21 H 6.48 0.01 . 70 . 11 ARG HH22 H 6.48 0.01 . 71 . 12 CYS H H 8.71 0.01 . 72 . 12 CYS HA H 4.80 0.01 . 73 . 12 CYS HB2 H 3.22 0.01 . 74 . 12 CYS HB3 H 2.98 0.01 . 75 . 13 THR H H 8.43 0.01 . 76 . 13 THR HA H 4.33 0.01 . 77 . 13 THR HB H 4.23 0.01 . 78 . 13 THR HG2 H 1.17 0.01 . 79 . 14 NH2 HN1 H 7.75 0.01 . 80 . 14 NH2 HN2 H 7.28 0.01 . stop_ save_