Structure of PDB 2psu Chain A Binding Site BS01

Receptor Information
>2psu 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 IDMUU
InChIInChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKeyXCGCXCBWFPNYSI-BJKOFHAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
CACTVS 3.341CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
CACTVS 3.341CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
ACDLabs 10.04O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC)Cc1ccccc1)CC2CC2)c3cccc(OC)c3
FormulaC26 H35 N3 O6 S
NameN-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE
ChEMBLCHEMBL515826
DrugBank
ZINCZINC000016052393
PDB chain2psu 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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PDB2psu Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=24nM
PDBbind-CN: -logKd/Ki=7.62,Ki=24nM
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:2psu, PDBe:2psu, PDBj:2psu
PDBsum2psu
PubMed17539822
UniProtO38723

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