data_15124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide ; _BMRB_accession_number 15124 _BMRB_flat_file_name bmr15124.str _Entry_type original _Submission_date 2007-02-01 _Accession_date 2007-02-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Complex of VIR165 and FP1-23' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munch Jan . . 2 Standker Ludger . . 3 Adermann Knut . . 4 Schulz Axel . . 5 Pohlmann Stefan . . 6 Chaipan Chawaree . . 7 Biet Thorsten . . 8 Peters Thomas . . 9 Meyer Bernd . . 10 Wilhelm Dennis . . 11 Lu Hong . . 12 Jing Weiguo . . 13 Jiang Shibo . . 14 Forssmann Wolf-Georg . . 15 Kirchhoff Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-21 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17448989 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munch Jan . . 2 Standker Ludger . . 3 Adermann Knut . . 4 Schulz Axel . . 5 Schindler M. . . 6 Chinnadurai R. . . 7 Pohlmann Stefan . . 8 Chaipan Chawaree . . 9 Biet Thorsten . . 10 Peters Thomas . . 11 Meyer Bernd . . 12 Wilhelm Dennis . . 13 Lu Hong . . 14 Jing Weiguo . . 15 Jiang Shibo . . 16 Forssmann Wolf-Georg . . 17 Kirchhoff Frank . . stop_ _Journal_abbreviation Cell _Journal_volume 129 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 263 _Page_last 275 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of VIR165 and FP1-23' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VIR165 $VIR165 FP1-23 $FP1-23 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Inhibition of HIV Proliferation' 'Fusion Peptide complex with VIR165' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VIR165 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VIR165 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence LEAIPCSIPPCFAFNKPFVF loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 ALA 4 ILE 5 PRO 6 CYS 7 SER 8 ILE 9 PRO 10 PRO 11 CYS 12 PHE 13 ALA 14 PHE 15 ASN 16 LYS 17 PRO 18 PHE 19 VAL 20 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2JNR "Discovery And Optimization Of A Natural Hiv-1 Entry Inhibitor Targeting The Gp41 Fusion Peptide" 100.00 20 100.00 100.00 7.78e-04 stop_ save_ save_FP1-23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FP1-23 _Molecular_mass 2125.487 _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; AVGIGALFLGFLGAAGSTMG ARS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 GLY 4 ILE 5 GLY 6 ALA 7 LEU 8 PHE 9 LEU 10 GLY 11 PHE 12 LEU 13 GLY 14 ALA 15 ALA 16 GLY 17 SER 18 THR 19 MET 20 GLY 21 ALA 22 ARG 23 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1ERF "Conformational Mapping Of The N-Terminal Fusion Peptide Of Hiv-1 Gp41 Using 13c-Enhanced Fourier Transform Infrared Spectroscop" 100.00 24 100.00 100.00 4.39e-04 PDB 1P5A "Conformational Mapping Of The N-Terminal Peptide Of Hiv-1 Gp41 In Lipid Detergent And Aqueous Environments Using 13c- Enhanced " 100.00 24 100.00 100.00 4.39e-04 PDB 2JNR "Discovery And Optimization Of A Natural Hiv-1 Entry Inhibitor Targeting The Gp41 Fusion Peptide" 100.00 23 100.00 100.00 4.40e-04 EMBL CAA82777 "env [Human immunodeficiency virus 1]" 100.00 68 100.00 100.00 8.89e-05 EMBL CAA82778 "env [Human immunodeficiency virus 1]" 100.00 68 100.00 100.00 8.53e-05 EMBL CAA82780 "env [Human immunodeficiency virus 1]" 100.00 68 100.00 100.00 8.36e-05 GB AAA96326 "envelope glycoprotein gp120 [Human immunodeficiency virus 1]" 100.00 854 100.00 100.00 2.53e-05 GB AAB03749 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 848 100.00 100.00 2.53e-05 GB AAB17030 "envelope glycoprotein 120, partial [Human immunodeficiency virus 1]" 78.26 540 100.00 100.00 4.32e-02 GB AAB59751 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 861 100.00 100.00 2.54e-05 GB AAB68317 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 78.26 433 100.00 100.00 6.39e-02 SP P03377 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 861 100.00 100.00 2.54e-05 SP P20871 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 848 100.00 100.00 2.53e-05 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name 1 disulphide VIR165 6 CYS SG VIR165 11 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VIR165 human 9606 Eukaryota Metazoa Homo sapiens $FP1-23 human 9606 Eukaryota Metazoa Homo sapiens 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 $VIR165 'chemical synthesis' . . . . . $FP1-23 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_FPVIR_complex _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VIR165 0.75 mM 'natural abundance' $FP1-23 0.75 mM 'natural abundance' DMSO 3 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_SYBYL _Saveframe_category software _Name SYBYL _Version . loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Avance _Model DPX _Field_strength 700 _Details . save_ save_nmr_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 500 _Details . save_ save_nmr_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 250 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $FPVIR_complex save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $FPVIR_complex save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $FPVIR_complex save_ ####################### # Sample conditions # ####################### save_RT-Water _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.7 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_external_DSS _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 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $FPVIR_complex stop_ _Sample_conditions_label $RT-Water _Chem_shift_reference_set_label $external_DSS _Mol_system_component_name VIR165 _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 1 LEU HA H 3.854 0.02 1 2 1 1 LEU HG H 0.775 0.02 1 3 1 1 LEU HD1 H 0.775 0.02 1 4 1 1 LEU HD2 H 0.692 0.02 1 5 2 2 GLU H H 8.596 0.02 1 6 2 2 GLU HA H 4.203 0.02 1 7 3 3 ALA H H 8.317 0.02 1 8 3 3 ALA HA H 4.140 0.02 1 9 3 3 ALA HB H 1.157 0.02 1 10 4 4 ILE H H 8.047 0.02 1 11 4 4 ILE HA H 4.293 0.02 1 12 4 4 ILE HB H 1.690 0.02 1 13 4 4 ILE HG12 H 1.004 0.02 1 14 4 4 ILE HG13 H 1.345 0.02 1 15 4 4 ILE HG2 H 0.790 0.02 1 16 4 4 ILE HD1 H 0.693 0.02 1 17 5 5 PRO HA H 4.228 0.02 5 18 5 5 PRO HD2 H 3.426 0.02 5 19 5 5 PRO HD3 H 3.521 0.02 5 20 6 6 CYS H H 8.165 0.02 1 21 6 6 CYS HA H 4.569 0.02 1 22 6 6 CYS HB2 H 3.022 0.02 1 23 6 6 CYS HB3 H 2.868 0.02 1 24 7 7 SER H H 8.622 0.02 1 25 7 7 SER HA H 4.230 0.02 1 26 7 7 SER HB2 H 3.724 0.02 1 27 7 7 SER HB3 H 3.676 0.02 1 28 8 8 ILE H H 7.467 0.02 1 29 8 8 ILE HA H 4.370 0.02 1 30 8 8 ILE HB H 1.650 0.02 1 31 8 8 ILE HG12 H 0.883 0.02 1 32 8 8 ILE HG13 H 1.293 0.02 1 33 8 8 ILE HG2 H 0.726 0.02 1 34 8 8 ILE HD1 H 0.695 0.02 1 35 9 9 PRO HA H 4.221 0.02 5 36 9 9 PRO HD2 H 3.699 0.02 5 37 10 10 PRO HA H 4.268 0.02 1 38 10 10 PRO HD2 H 3.430 0.02 1 39 10 10 PRO HD3 H 3.333 0.02 1 40 11 11 CYS H H 8.596 0.02 1 41 11 11 CYS HA H 4.573 0.02 1 42 11 11 CYS HB2 H 3.022 0.02 1 43 11 11 CYS HB3 H 2.563 0.02 1 44 12 12 PHE H H 8.197 0.02 1 45 12 12 PHE HA H 4.436 0.02 1 46 12 12 PHE HB2 H 2.865 0.02 1 47 12 12 PHE HB3 H 2.711 0.02 1 48 12 12 PHE HD1 H 7.025 0.02 1 49 12 12 PHE HE1 H 7.138 0.02 1 50 13 13 ALA H H 8.150 0.02 1 51 13 13 ALA HA H 4.112 0.02 1 52 13 13 ALA HB H 1.102 0.02 1 53 14 14 PHE H H 7.917 0.02 1 54 14 14 PHE HA H 4.395 0.02 1 55 14 14 PHE HB2 H 2.972 0.02 1 56 14 14 PHE HB3 H 2.864 0.02 1 57 15 15 ASN H H 8.164 0.02 1 58 15 15 ASN HA H 4.469 0.02 1 59 15 15 ASN HB2 H 2.572 0.02 1 60 15 15 ASN HB3 H 2.512 0.02 1 61 16 16 LYS H H 7.915 0.02 1 62 16 16 LYS HA H 4.368 0.02 1 63 16 16 LYS HB2 H 1.608 0.02 1 64 16 16 LYS HG2 H 1.244 0.02 1 65 16 16 LYS HD2 H 1.497 0.02 1 66 16 16 LYS HE2 H 2.801 0.02 1 67 16 16 LYS HZ H 7.363 0.02 1 68 17 17 PRO HA H 4.176 0.02 1 69 17 17 PRO HD2 H 3.582 0.02 1 70 17 17 PRO HD3 H 3.433 0.02 1 71 18 18 PHE H H 8.064 0.02 1 72 18 18 PHE HA H 4.369 0.02 1 73 18 18 PHE HB2 H 2.828 0.02 1 74 18 18 PHE HB3 H 2.828 0.02 1 75 18 18 PHE HD1 H 6.998 0.02 1 76 19 19 VAL H H 7.636 0.02 1 77 19 19 VAL HA H 3.868 0.02 1 78 19 19 VAL HB H 1.747 0.02 1 79 19 19 VAL HG1 H 0.660 0.02 1 80 20 20 PHE H H 7.532 0.02 1 81 20 20 PHE HA H 4.211 0.02 1 82 20 20 PHE HB2 H 2.942 0.02 1 83 20 20 PHE HB3 H 2.771 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $FPVIR_complex stop_ _Sample_conditions_label $RT-Water _Chem_shift_reference_set_label $external_DSS _Mol_system_component_name FP1-23 _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 22 1 ALA HA H 3.969 0.02 1 2 22 1 ALA HB H 1.341 0.02 1 3 23 2 VAL H H 8.356 0.02 1 4 23 2 VAL HA H 4.007 0.02 1 5 23 2 VAL HB H 1.899 0.02 1 6 23 2 VAL HG1 H 0.794 0.02 1 7 24 3 GLY H H 8.326 0.02 1 8 24 3 GLY HA2 H 3.820 0.02 1 9 24 3 GLY HA3 H 3.721 0.02 1 10 25 4 ILE H H 7.949 0.02 1 11 25 4 ILE HA H 4.025 0.02 1 12 25 4 ILE HB H 1.714 0.02 1 13 25 4 ILE HG12 H 1.291 0.02 1 14 25 4 ILE HG13 H 1.022 0.02 1 15 25 4 ILE HD1 H 0.694 0.02 1 16 26 5 GLY H H 8.368 0.02 1 17 26 5 GLY HA2 H 3.763 0.02 1 18 27 6 ALA H H 7.944 0.02 1 19 27 6 ALA HA H 4.077 0.02 1 20 27 6 ALA HB H 1.168 0.02 1 21 28 7 LEU H H 7.929 0.02 1 22 28 7 LEU HA H 4.085 0.02 1 23 28 7 LEU HB2 H 1.263 0.02 1 24 28 7 LEU HB3 H 1.261 0.02 1 25 28 7 LEU HD1 H 0.718 0.02 1 26 28 7 LEU HD2 H 0.661 0.02 1 27 29 8 PHE H H 7.988 0.02 1 28 29 8 PHE HA H 4.439 0.02 1 29 29 8 PHE HB2 H 2.940 0.02 1 30 29 8 PHE HB3 H 2.859 0.02 1 31 29 8 PHE HD1 H 7.062 0.02 1 32 30 9 LEU H H 7.961 0.02 1 33 30 9 LEU HA H 4.097 0.02 1 34 30 9 LEU HB2 H 1.379 0.02 1 35 30 9 LEU HG H 1.380 0.02 1 36 31 10 GLY H H 7.410 0.02 1 37 31 10 GLY HA2 H 3.570 0.02 1 38 31 10 GLY HA3 H 3.667 0.02 1 39 32 11 PHE H H 7.865 0.02 1 40 32 11 PHE HA H 4.456 0.02 1 41 32 11 PHE HB2 H 2.963 0.02 1 42 32 11 PHE HB3 H 2.883 0.02 1 43 32 11 PHE HD1 H 7.097 0.02 1 44 33 12 LEU H H 8.091 0.02 1 45 33 12 LEU HA H 4.130 0.02 1 46 33 12 LEU HB2 H 1.437 0.02 1 47 33 12 LEU HB3 H 1.380 0.02 1 48 33 12 LEU HD1 H 0.728 0.02 1 49 33 12 LEU HD2 H 0.669 0.02 1 50 34 13 GLY H H 7.705 0.02 1 51 34 13 GLY HA2 H 3.694 0.02 1 52 35 14 ALA H H 8.200 0.02 5 53 35 14 ALA HA H 4.120 0.02 5 54 35 14 ALA HB H 1.227 0.02 5 55 36 15 ALA H H 8.199 0.02 5 56 36 15 ALA HA H 4.126 0.02 5 57 36 15 ALA HB H 1.233 0.02 5 58 37 16 GLY H H 8.163 0.02 1 59 37 16 GLY HA2 H 3.790 0.02 1 60 38 17 SER H H 8.005 0.02 1 61 38 17 SER HA H 4.357 0.02 1 62 38 17 SER HB2 H 3.770 0.02 1 63 38 17 SER HB3 H 3.701 0.02 1 64 39 18 THR H H 8.076 0.02 1 65 39 18 THR HA H 4.213 0.02 1 66 39 18 THR HB H 4.123 0.02 1 67 39 18 THR HG2 H 1.039 0.02 1 68 40 19 MET H H 8.188 0.02 1 69 40 19 MET HA H 4.301 0.02 1 70 40 19 MET HB2 H 1.939 0.02 1 71 40 19 MET HB3 H 1.848 0.02 1 72 40 19 MET HG2 H 2.443 0.02 1 73 40 19 MET HG3 H 2.367 0.02 1 74 41 20 GLY H H 8.227 0.02 1 75 41 20 GLY HA2 H 3.761 0.02 1 76 41 20 GLY HA3 H 3.761 0.02 1 77 42 21 ALA H H 8.000 0.02 1 78 42 21 ALA HA H 4.140 0.02 1 79 42 21 ALA HB H 1.223 0.02 1 80 43 22 ARG H H 8.224 0.02 1 81 43 22 ARG HA H 4.201 0.02 1 82 43 22 ARG HB2 H 1.733 0.02 1 83 43 22 ARG HB3 H 1.616 0.02 1 84 43 22 ARG HG2 H 1.495 0.02 1 85 43 22 ARG HD2 H 3.038 0.02 1 86 43 22 ARG HH11 H 7.028 0.02 1 87 43 22 ARG HH12 H 7.028 0.02 1 88 44 23 SER H H 8.069 0.02 1 89 44 23 SER HA H 4.242 0.02 1 90 44 23 SER HB2 H 3.693 0.02 1 91 44 23 SER HB3 H 3.693 0.02 1 stop_ save_