Structure of PDB 6oxv Chain B Binding Site BS01

Receptor Information
>6oxv Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDNF4
InChIInChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26-,27-,28+,29-,30+/m0/s1
InChIKeyQJTBJHOQMPDSSA-ACNJIEPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O
ACDLabs 12.01C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)CC
CACTVS 3.385CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O
OpenEye OEToolkits 2.0.7CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
OpenEye OEToolkits 2.0.7CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](C)O
FormulaC31 H44 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChEMBLCHEMBL4570309
DrugBank
ZINC
PDB chain6oxv Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oxv HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
Resolution1.991 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 I47 P81 V82
Binding residue
(residue number reindexed from 1)		D25 A28 D30 I47 P81 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.70,Ki=0.020nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6oxv, PDBe:6oxv, PDBj:6oxv
PDBsum6oxv
PubMed31386368
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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