Structure of PDB 4j55 Chain A Binding Site BS01

Receptor Information
>4j55 Chain A (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]
PQITLWKRPFVTVKVGGQLKEALLDTGADNTIFEDINLPGRWKPKMVGGI
GGFLKVREYDQVPIEIAGHKVIGTVLVGPTPVNVIGRDTMTQIGATLNF
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 chain4j55 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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PDB4j55 Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50 V82
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 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:4j55, PDBe:4j55, PDBj:4j55
PDBsum4j55
PubMed23590295
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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