Structure of PDB 3o9a Chain A Binding Site BS01

Receptor Information
>3o9a 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 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 G27 A28 D29 D30 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 I50
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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