Structure of PDB 4djr Chain A Binding Site BS01

Receptor Information
>4djr 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID0KJ
InChIInChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1
InChIKeyCNYNOTFCYHOHBF-DFFQVNEFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3
ACDLabs 12.01O=C1NC(CC1)COC(=O)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4
FormulaC28 H36 N4 O6 S2
Name[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL2165903
DrugBank
ZINCZINC000095552844
PDB chain4djr 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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PDB4djr Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 I50 V82
Annotation score1
Binding affinityMOAD: Ki=0.003nM
PDBbind-CN: -logKd/Ki=11.52,Ki=0.003nM
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 3.1.26.13: retroviral ribonuclease H.
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:4djr, PDBe:4djr, PDBj:4djr
PDBsum4djr
PubMed22708897
UniProtQ90K99

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