Structure of PDB 3vfb Chain A Binding Site BS01

Receptor Information
>3vfb Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRDLLTQIGATLNF
Ligand information
Ligand ID031
InChIInChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1
InChIKeyRPIALZPTIFOQGC-CXLNPQPMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O)N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O
ACDLabs 10.04O=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N(CC2CCC(=O)N2)CC(C(Cc3ccccc3)NC(=O)OC4CC5CCOC5C4)O
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CCO[CH]4C3)C[CH]5CCC(=O)N5
FormulaC30 H39 N3 O8 S
Name(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
ChEMBLCHEMBL502946
DrugBank
ZINCZINC000006717049
PDB chain3vfb Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vfb Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.04,Ki=0.92nM
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:3vfb, PDBe:3vfb, PDBj:3vfb
PDBsum3vfb
PubMed22401672
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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