Structure of PDB 1hii Chain B Binding Site BS01

Receptor Information

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

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

Ligand information

• Ligand ID: C20
• InChI: InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
• InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
• SMILES:
  CACTVS 3.341: CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(C)C
  ACDLabs 10.04: O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C
  CACTVS 3.341: CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
• Formula: C31 H51 N5 O5
• Name: ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL;
  CGP 53820
• ChEMBL: CHEMBL94797
• ZINC: ZINC000003922084
• PDB chain: 1hii Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hii Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with CGP 53820, a novel pseudosymmetric inhibitor.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 G48 G49 I50 P81 I82
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 G48 G49 I50 P81 I82
• Annotation score: 1
• Binding affinity: MOAD: Ki=53nM
  PDBbind-CN: -logKd/Ki=7.28,Ki=53nM

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:1hii, PDBe:1hii, PDBj:1hii
• PDBsum: 1hii
• PubMed: 7613867
• UniProt: P04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)