Structure of PDB 4djq Chain A Binding Site BS01

Receptor Information
>4djq 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 IDM86
InChIInChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1
InChIKeyKVKPWRDMMABYRK-OUIFVKKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2C(=O)NCC2)Cc3ccccc3
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3
FormulaC28 H40 N4 O7 S
Name2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL2165916
DrugBank
ZINCZINC000095553552
PDB chain4djq Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4djq Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50
Annotation score1
Binding affinityMOAD: Ki=0.048nM
PDBbind-CN: -logKd/Ki=10.32,Ki=0.048nM
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:4djq, PDBe:4djq, PDBj:4djq
PDBsum4djq
PubMed22708897
UniProtQ90K99

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