Structure of PDB 3m9f Chain A Binding Site BS02

Receptor Information
>3m9f 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID595
InChIInChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1
InChIKeyJSZGHYRPBNJGPM-ZMAXYJRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCN(C(CCCC(C)NC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)C=O)S(=O)(=O)c3ccc(cc3)N
CACTVS 3.370COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)N[CH](C)CCC[CH](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3
CACTVS 3.370COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.7.0C[C@@H](CCC[C@@H](C=O)[N@@](CCC(C)C)S(=O)(=O)c1ccc(cc1)N)NC(=O)[C@H](C(c2ccccc2)c3ccccc3)NC(=O)OC
ACDLabs 12.01O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3
FormulaC35 H46 N4 O6 S
NameN-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000058649399
PDB chain3m9f Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m9f Epsilon substituted lysinol derivatives as HIV-1 protease inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R8 L23 D25 G27 A28 G48 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		R8 L23 D25 G27 A28 G48 G49 I50 V82 I84
Annotation score1
Binding affinityMOAD: ic50=0.007nM
PDBbind-CN: -logKd/Ki=11.15,IC50=0.007nM
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 ?
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:3m9f, PDBe:3m9f, PDBj:3m9f
PDBsum3m9f
PubMed20547452
UniProtQ9WFL7

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