Structure of PDB 1wbm Chain B Binding Site BS01

Receptor Information
>1wbm 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDBLL
InChIInChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyGQKBYZPVKVXMJL-LAFNQVRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@H]([C@H]([C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](CCc3ccccc3)[CH](O)[CH](O)[CH](CCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(CCc3ccccc3)C(O)C(O)C(C(=O)NC5c4ccccc4CC5O)CCc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(C(C(CCc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)O)C(=O)NC5c6ccccc6CC5O
CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
FormulaC40 H44 N2 O6
Name(2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE
ChEMBL
DrugBankDB02704
ZINCZINC000003964411
PDB chain1wbm Chain B Residue 1100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wbm Synthesis of Novel, Potent, Diol-Based HIV-1 Protease Inhibitors Via Intermolecular Pinacol Homocoupling of (2S)-2-Benzyloxymethyl-4-Phenylbutanal.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 A28 D29 D30 G48 G49 P81 V82 I84
Binding residue
(residue number reindexed from 1)		R8 D25 G27 A28 D29 D30 G48 G49 P81 V82 I84
Annotation score1
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:1wbm, PDBe:1wbm, PDBj:1wbm
PDBsum1wbm
PubMed
UniProtQ8Q3H0

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