Structure of PDB 4kb9 Chain A Binding Site BS01

Receptor Information
>4kb9 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDG79
InChIInChI=1S/C32H44N2O8S/c1-21(2)19-34(43(37,38)24-14-12-23(39-3)13-15-24)20-27(35)26(18-22-8-5-4-6-9-22)33-32(36)42-29-11-7-10-28-30(29)25-16-17-40-31(25)41-28/h4-6,8-9,12-15,21,25-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t25-,26+,27-,28-,29+,30-,31+/m1/s1
InChIKeyORJPZJYXIFRPSW-OTTDUJIMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCC[CH]4O[CH]5OCC[CH]5[CH]34
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2CCCC3OC4OCCC4C23)Cc5ccccc5
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCCC3C2C4CCOC4O3)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
FormulaC32 H44 N2 O8 S
Name(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL2426453
DrugBank
ZINCZINC000096929552
PDB chain4kb9 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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PDB4kb9 Highly Potent HIV-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-ray Studies.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=0.01nM
PDBbind-CN: -logKd/Ki=11.00,Ki=0.01nM
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 3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4kb9, PDBe:4kb9, PDBj:4kb9
PDBsum4kb9
PubMed23947685
UniProtQ7SSI0

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