Structure of PDB 3o9a Chain B Binding Site BS01

Receptor Information
>3o9a 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDK14
InChIInChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
InChIKeyCXUFZTSMYKDYRK-QKULBLGOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
OpenEye OEToolkits 1.7.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.7.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
FormulaC29 H40 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate
ChEMBL
DrugBank
ZINCZINC000098209063
PDB chain3o9a 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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PDB3o9a Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 A28 D30 P81 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.70,Ki=20pM
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:3o9a, PDBe:3o9a, PDBj:3o9a
PDBsum3o9a
PubMed24012370
UniProtQ90K99

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