data_1885 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120 ; _BMRB_accession_number 1885 _BMRB_flat_file_name bmr1885.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Chandrasekhar Kasibhatla . . 2 Profy Albert T. . 3 Dyson H. Jane . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 2008-07-10 revision BMRB 'Updating non-standard residues' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Chandrasekhar, Kasibhatla, Profy, Albert T., Dyson, H. Jane, "Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120," Biochemistry 30, 9187-9194 (1991). ; _Citation_title ; Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandrasekhar Kasibhatla . . 2 Profy Albert T. . 3 Dyson H. Jane . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9187 _Page_last 9194 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_gp120 _Saveframe_category molecular_system _Mol_system_name gp120 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gp120 $gp120 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gp120 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp120 _Name_variant RP70 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; INCTRPNYNKRKRIHIGPGR AFYTTKNIIGTIRQAHCNIX ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASN 3 CYS 4 THR 5 ARG 6 PRO 7 ASN 8 TYR 9 ASN 10 LYS 11 ARG 12 LYS 13 ARG 14 ILE 15 HIS 16 ILE 17 GLY 18 PRO 19 GLY 20 ARG 21 ALA 22 PHE 23 TYR 24 THR 25 THR 26 LYS 27 ASN 28 ILE 29 ILE 30 GLY 31 THR 32 ILE 33 ARG 34 GLN 35 ALA 36 HIS 37 CYS 38 ASN 39 ILE 40 SET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 1886 gp120 57.50 24 100.00 100.00 3.08e-06 PDB 1ACY "Crystal Structure Of The Principal Neutralizing Site Of Hiv- 1" 57.50 24 100.00 100.00 4.41e-06 PDB 3MLW "Crystal Structure Of Anti-Hiv-1 V3 Fab 1006-15d In Complex With An Mn V3 Peptide" 57.50 23 100.00 100.00 3.08e-06 PDB 3MLX "Crystal Structure Of Anti-Hiv-1 V3 Fab 3074 In Complex With An Mn V3 Peptide" 57.50 23 100.00 100.00 3.08e-06 PDB 3UJI "Crystal Structure Of Anti-Hiv-1 V3 Fab 2558 In Complex With Mn Peptide" 57.50 23 100.00 100.00 3.08e-06 GB AAA44857 "envelope polyprotein [Human immunodeficiency virus 1]" 97.50 856 100.00 100.00 3.39e-19 GB AAC21502 "envelope glycoprotein [Human immunodeficiency virus 1]" 97.50 205 100.00 100.00 3.15e-18 GB AAT67509 "envelope glycoprotein [Human immunodeficiency virus 1]" 97.50 857 100.00 100.00 3.23e-19 GB AAW72244 "envelope glycoprotein [Human immunodeficiency virus 1]" 97.50 857 100.00 100.00 3.74e-19 GB ABO85035 "envelope glylcoprotein, partial [Human immunodeficiency virus 1]" 97.50 263 97.44 97.44 5.33e-17 PIR VCLJMN "env polyprotein precursor - human immunodeficiency virus type 1 (isolate MN)" 97.50 859 100.00 100.00 3.40e-19 SP P05877 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 97.50 856 100.00 100.00 3.39e-19 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SET _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common AMINOSERINE _BMRB_code SET _PDB_code SET _Standard_residue_derivative . _Molecular_mass 104.108 _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 . ? CB CB C . 0 . ? OG OG O . 0 . ? NT NT N . 0 . ? C C C . 0 . ? O O O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HNT1 HNT1 H . 0 . ? HNT2 HNT2 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 H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? SING NT C ? ? SING NT HNT1 ? ? SING NT HNT2 ? ? DOUB C O ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $gp120 HIV 12721 Virus . HIV . generic 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 $gp120 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 . n/a temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label p-dioxane H . . ppm 3.75 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name gp120 _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 3.84 . 1 2 . 1 ILE HB H 1.93 . 1 3 . 1 ILE HG12 H 1.18 . 2 4 . 1 ILE HG13 H 1.48 . 2 5 . 1 ILE HG2 H .96 . 1 6 . 1 ILE HD1 H .89 . 1 7 . 2 ASN H H 8.99 . 1 8 . 2 ASN HA H 4.9 . 1 9 . 2 ASN HB2 H 2.77 . 2 10 . 2 ASN HB3 H 2.87 . 2 11 . 3 CYS H H 8.82 . 1 12 . 3 CYS HA H 4.74 . 1 13 . 3 CYS HB2 H 2.89 . 1 14 . 3 CYS HB3 H 2.89 . 1 15 . 4 THR H H 8.52 . 1 16 . 4 THR HA H 4.32 . 1 17 . 4 THR HB H 4.11 . 1 18 . 4 THR HG2 H 1.17 . 1 19 . 5 ARG H H 8.62 . 1 20 . 5 ARG HA H 4.6 . 1 21 . 5 ARG HB2 H 1.68 . 2 22 . 5 ARG HB3 H 1.72 . 2 23 . 5 ARG HG2 H 1.58 . 1 24 . 5 ARG HG3 H 1.58 . 1 25 . 5 ARG HD2 H 3.12 . 1 26 . 5 ARG HD3 H 3.12 . 1 27 . 6 PRO HA H 4.3 . 1 28 . 6 PRO HB2 H 1.94 . 2 29 . 6 PRO HB3 H 2.13 . 2 30 . 6 PRO HG2 H 1.93 . 1 31 . 6 PRO HG3 H 1.93 . 1 32 . 6 PRO HD2 H 3.58 . 2 33 . 6 PRO HD3 H 3.79 . 2 34 . 7 ASN H H 8.56 . 1 35 . 7 ASN HA H 4.61 . 1 36 . 7 ASN HB2 H 2.68 . 2 37 . 7 ASN HB3 H 2.76 . 2 38 . 8 TYR H H 8.34 . 1 39 . 8 TYR HA H 4.52 . 1 40 . 8 TYR HB2 H 2.88 . 2 41 . 8 TYR HB3 H 3.07 . 2 42 . 8 TYR HD1 H 7.08 . 1 43 . 8 TYR HD2 H 7.08 . 1 44 . 8 TYR HE1 H 6.77 . 1 45 . 8 TYR HE2 H 6.77 . 1 46 . 9 ASN H H 8.43 . 1 47 . 9 ASN HA H 4.6 . 1 48 . 9 ASN HB2 H 2.7 . 2 49 . 9 ASN HB3 H 2.77 . 2 50 . 10 LYS H H 8.31 . 1 51 . 10 LYS HA H 4.2 . 1 52 . 10 LYS HB2 H 1.72 . 2 53 . 10 LYS HB3 H 1.78 . 2 54 . 10 LYS HG2 H 1.4 . 1 55 . 10 LYS HG3 H 1.4 . 1 56 . 10 LYS HD2 H 1.6 . 1 57 . 10 LYS HD3 H 1.6 . 1 58 . 10 LYS HE2 H 2.95 . 1 59 . 10 LYS HE3 H 2.95 . 1 60 . 11 ARG H H 8.25 . 1 61 . 11 ARG HA H 4.26 . 1 62 . 11 ARG HB2 H 1.72 . 1 63 . 11 ARG HB3 H 1.72 . 1 64 . 11 ARG HG2 H 1.58 . 1 65 . 11 ARG HG3 H 1.58 . 1 66 . 11 ARG HD2 H 3.12 . 1 67 . 11 ARG HD3 H 3.12 . 1 68 . 12 LYS H H 8.35 . 1 69 . 12 LYS HA H 4.25 . 1 70 . 12 LYS HB2 H 1.7 . 1 71 . 12 LYS HB3 H 1.7 . 1 72 . 12 LYS HG2 H 1.4 . 1 73 . 12 LYS HG3 H 1.4 . 1 74 . 12 LYS HD2 H 1.6 . 1 75 . 12 LYS HD3 H 1.6 . 1 76 . 12 LYS HE2 H 2.95 . 1 77 . 12 LYS HE3 H 2.95 . 1 78 . 13 ARG H H 8.49 . 1 79 . 13 ARG HA H 4.29 . 1 80 . 13 ARG HB2 H 1.72 . 2 81 . 13 ARG HB3 H 1.68 . 2 82 . 13 ARG HG2 H 1.6 . 1 83 . 13 ARG HG3 H 1.6 . 1 84 . 13 ARG HD2 H 3.15 . 1 85 . 13 ARG HD3 H 3.15 . 1 86 . 14 ILE H H 8.32 . 1 87 . 14 ILE HA H 4.14 . 1 88 . 14 ILE HB H 1.74 . 1 89 . 14 ILE HG12 H 1.1 . 2 90 . 14 ILE HG13 H 1.35 . 2 91 . 14 ILE HG2 H .85 . 1 92 . 14 ILE HD1 H .8 . 1 93 . 15 HIS H H 8.77 . 1 94 . 15 HIS HA H 4.67 . 1 95 . 15 HIS HB2 H 3.1 . 1 96 . 15 HIS HB3 H 3.1 . 1 97 . 15 HIS HD2 H 7.18 . 1 98 . 16 ILE H H 8.37 . 1 99 . 16 ILE HA H 4.17 . 1 100 . 16 ILE HB H 1.77 . 1 101 . 16 ILE HG12 H 1.1 . 2 102 . 16 ILE HG13 H 1.4 . 2 103 . 16 ILE HG2 H .86 . 1 104 . 16 ILE HD1 H .8 . 1 105 . 17 GLY H H 8.43 . 1 106 . 17 GLY HA2 H 4.08 . 1 107 . 17 GLY HA3 H 4.08 . 1 108 . 18 PRO HA H 4.44 . 1 109 . 18 PRO HB2 H 1.96 . 2 110 . 18 PRO HB3 H 2.24 . 2 111 . 18 PRO HG2 H 2 . 1 112 . 18 PRO HG3 H 2 . 1 113 . 18 PRO HD2 H 3.62 . 1 114 . 18 PRO HD3 H 3.62 . 1 115 . 19 GLY H H 8.66 . 1 116 . 19 GLY HA2 H 3.94 . 1 117 . 19 GLY HA3 H 3.94 . 1 118 . 20 ARG H H 8.29 . 1 119 . 20 ARG HA H 4.23 . 1 120 . 20 ARG HB2 H 1.68 . 1 121 . 20 ARG HB3 H 1.68 . 1 122 . 20 ARG HG2 H 1.6 . 1 123 . 20 ARG HG3 H 1.6 . 1 124 . 20 ARG HD2 H 3.15 . 1 125 . 20 ARG HD3 H 3.15 . 1 126 . 21 ALA H H 8.39 . 1 127 . 21 ALA HA H 4.21 . 1 128 . 21 ALA HB H 1.22 . 1 129 . 22 PHE H H 8.22 . 1 130 . 22 PHE HA H 4.52 . 1 131 . 22 PHE HB2 H 2.95 . 1 132 . 22 PHE HB3 H 2.95 . 1 133 . 22 PHE HD1 H 7.09 . 1 134 . 22 PHE HD2 H 7.09 . 1 135 . 22 PHE HE1 H 7.29 . 1 136 . 22 PHE HE2 H 7.29 . 1 137 . 22 PHE HZ H 7.27 . 1 138 . 23 TYR H H 8.19 . 1 139 . 23 TYR HA H 4.61 . 1 140 . 23 TYR HB2 H 2.85 . 2 141 . 23 TYR HB3 H 3 . 2 142 . 23 TYR HD1 H 7.06 . 1 143 . 23 TYR HD2 H 7.06 . 1 144 . 23 TYR HE1 H 6.77 . 1 145 . 23 TYR HE2 H 6.77 . 1 146 . 24 THR H H 8.21 . 1 147 . 24 THR HA H 4.39 . 1 148 . 24 THR HB H 4.19 . 1 149 . 24 THR HG2 H 1.18 . 1 150 . 25 THR H H 8.24 . 1 151 . 25 THR HA H 4.31 . 1 152 . 25 THR HB H 4.21 . 1 153 . 25 THR HG2 H 1.2 . 1 154 . 26 LYS H H 8.42 . 1 155 . 26 LYS HA H 4.26 . 1 156 . 26 LYS HB2 H 1.7 . 1 157 . 26 LYS HB3 H 1.7 . 1 158 . 26 LYS HG2 H 1.4 . 1 159 . 26 LYS HG3 H 1.4 . 1 160 . 26 LYS HD2 H 2.6 . 1 161 . 26 LYS HD3 H 2.6 . 1 162 . 26 LYS HE2 H 2.95 . 1 163 . 26 LYS HE3 H 2.95 . 1 164 . 27 ASN H H 8.55 . 1 165 . 27 ASN HA H 4.68 . 1 166 . 27 ASN HB2 H 2.68 . 2 167 . 27 ASN HB3 H 2.78 . 2 168 . 28 ILE H H 8.29 . 1 169 . 28 ILE HA H 4.14 . 1 170 . 28 ILE HB H 1.82 . 1 171 . 28 ILE HG12 H 1.1 . 2 172 . 28 ILE HG13 H 1.4 . 2 173 . 28 ILE HG2 H .86 . 1 174 . 28 ILE HD1 H .83 . 1 175 . 29 ILE H H 8.4 . 1 176 . 29 ILE HA H 4.11 . 1 177 . 29 ILE HB H 1.84 . 1 178 . 29 ILE HG12 H 1.1 . 2 179 . 29 ILE HG13 H 1.4 . 2 180 . 29 ILE HG2 H .9 . 1 181 . 29 ILE HD1 H .83 . 1 182 . 30 GLY H H 8.57 . 1 183 . 30 GLY HA2 H 3.98 . 1 184 . 30 GLY HA3 H 3.98 . 1 185 . 31 THR H H 8.18 . 1 186 . 31 THR HA H 4.32 . 1 187 . 31 THR HB H 4.16 . 1 188 . 31 THR HG2 H 1.18 . 1 189 . 32 ILE H H 8.37 . 1 190 . 32 ILE HA H 4.14 . 1 191 . 32 ILE HB H 1.82 . 1 192 . 32 ILE HG12 H 1.1 . 2 193 . 32 ILE HG13 H 1.4 . 2 194 . 32 ILE HG2 H .87 . 1 195 . 32 ILE HD1 H .83 . 1 196 . 33 ARG H H 8.58 . 1 197 . 33 ARG HA H 4.3 . 1 198 . 33 ARG HB2 H 1.72 . 1 199 . 33 ARG HB3 H 1.72 . 1 200 . 33 ARG HG2 H 1.6 . 1 201 . 33 ARG HG3 H 1.6 . 1 202 . 33 ARG HD2 H 3.15 . 1 203 . 33 ARG HD3 H 3.15 . 1 204 . 34 GLN H H 8.49 . 1 205 . 34 GLN HA H 4.27 . 1 206 . 34 GLN HB2 H 1.94 . 2 207 . 34 GLN HB3 H 2.04 . 2 208 . 34 GLN HG2 H 2.34 . 1 209 . 34 GLN HG3 H 2.34 . 1 210 . 35 ALA H H 8.52 . 1 211 . 35 ALA HA H 4.21 . 1 212 . 35 ALA HB H 1.32 . 1 213 . 36 HIS H H 8.6 . 1 214 . 36 HIS HA H 4.67 . 1 215 . 36 HIS HB2 H 3.17 . 1 216 . 36 HIS HB3 H 3.17 . 1 217 . 36 HIS HD2 H 7.25 . 1 218 . 37 CYS H H 8.53 . 1 219 . 37 CYS HA H 4.71 . 1 220 . 37 CYS HB2 H 2.91 . 1 221 . 37 CYS HB3 H 2.91 . 1 222 . 38 ASN H H 8.84 . 1 223 . 38 ASN HA H 4.78 . 1 224 . 38 ASN HB2 H 2.75 . 2 225 . 38 ASN HB3 H 2.82 . 2 226 . 39 ILE H H 8.45 . 1 227 . 39 ILE HA H 4.18 . 1 228 . 39 ILE HB H 1.88 . 1 229 . 39 ILE HG12 H 1.1 . 2 230 . 39 ILE HG13 H 1.4 . 2 231 . 39 ILE HG2 H .9 . 1 232 . 39 ILE HD1 H .83 . 1 233 . 40 SET H H 8.45 . 1 234 . 40 SET HA H 4.4 . 1 235 . 40 SET HB2 H 3.83 . 1 236 . 40 SET HB3 H 3.83 . 1 stop_ save_