Structure of PDB 1wbk Chain B Binding Site BS01

Receptor Information

>1wbk Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 568
• InChI: InChI=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
• InChIKey: HLBCBFBFJWGTFR-QKXNMUHCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC5CC(OC5)CO
  OpenEye OEToolkits 1.5.0: c1ccc(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 3.341: OC[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 10.04: O=C(NC1CC(OC1)CO)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
  CACTVS 3.341: OC[CH]1C[CH](CO1)NC(=O)[CH](OCc2ccccc2)[CH](O)[CH](O)[CH](OCc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45
• Formula: C34 H40 N2 O9
• Name: N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
• DrugBank: DB01887
• ZINC: ZINC000024693614
• PDB chain: 1wbk Chain B Residue 1100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1wbk 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
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R8 D25 G27 A28 D29 D30 V32 G48 V82
• Binding residue (residue number reindexed from 1): R8 D25 G27 A28 D29 D30 V32 G48 V82
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1wbk, PDBe:1wbk, PDBj:1wbk
• PDBsum: 1wbk
• UniProt: Q8Q3H0