Structure of PDB 1wbk Chain A Binding Site BS01

Receptor Information
>1wbk 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID568
InChIInChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1
InChIKeyHLBCBFBFJWGTFR-QKXNMUHCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC5CC(OC5)CO
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)N[C@H]5C[C@H](OC5)CO
CACTVS 3.341OC[C@@H]1C[C@@H](CO1)NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
ACDLabs 10.04O=C(NC1CC(OC1)CO)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
CACTVS 3.341OC[CH]1C[CH](CO1)NC(=O)[CH](OCc2ccccc2)[CH](O)[CH](O)[CH](OCc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45
FormulaC34 H40 N2 O9
NameN,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
ChEMBL
DrugBankDB01887
ZINCZINC000024693614
PDB chain1wbk 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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PDB1wbk Design and Synthesis of HIV-1 Protease Inhibitors. Novel Tetrahydrofuran P2 and P2'-Groups Interacting with Asp29 and 30 of the HIV-1 Protease. Determination of Binding from X-Ray Crystal Structure of Inhibitor Protease Complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 D29 D30 V82
Binding residue
(residue number reindexed from 1)		R8 D25 G27 D29 D30 V82
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:1wbk, PDBe:1wbk, PDBj:1wbk
PDBsum1wbk
PubMed
UniProtQ8Q3H0

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