Structure of PDB 4rvx Chain B Binding Site BS01

Receptor Information
>4rvx 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]
PQITLWQRPIVTIKVGGQLKEALLDTGADDTVLEDMELPGRWKPRMIGGI
GGFVKVRQYDQIPIEICGHKVIGTVLVGPTPTNIIGRNLMTQLGCTLNF
Ligand information
Ligand ID79G
InChIInChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1
InChIKeyYPJHJNRFPZWLPW-AWCRTANDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)c4c3
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3
FormulaC31 H39 N3 O6 S
Name(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905259
PDB chain4rvx Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rvx Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
Resolution1.955 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 I47 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 I47 G48 I50
Annotation score1
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 ?
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:4rvx, PDBe:4rvx, PDBj:4rvx
PDBsum4rvx
PubMed
UniProtQ9J006

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