Structure of PDB 1ivq Chain B Binding Site BS01

Receptor Information

>1ivq Chain B (length=99) Species: 11709 (Human immunodeficiency virus 2)

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

Ligand information

• Ligand ID: 0PX
• InChI: InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1
• InChIKey: YFPJVAMWHSOWMB-JSRHHAARSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
  ACDLabs 12.01: O=C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3
  OpenEye OEToolkits 1.7.0: CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
  CACTVS 3.370: CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
  CACTVS 3.370: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
• Formula: C34 H51 N5 O5
• Name: N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide;
  U92163
• ZINC: ZINC000027903097
• PDB chain: 1ivq Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ivq The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): D25 A28 V47
• Binding residue (residue number reindexed from 1): D25 A28 V47
• 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
• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.47: HIV-2 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1ivq, PDBe:1ivq, PDBj:1ivq
• PDBsum: 1ivq
• PubMed: 8514751
• UniProt: P04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)