Structure of PDB 1hpv Chain B Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 478
• InChI: InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
• InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
• SMILES:
  CACTVS 3.370: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
  ACDLabs 12.01: O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
  OpenEye OEToolkits 1.7.0: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
  OpenEye OEToolkits 1.7.0: CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
  CACTVS 3.370: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
• Formula: C25 H35 N3 O6 S
• Name: {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
  Amprenavir
• ChEMBL: CHEMBL116
• DrugBank: DB00701
• ZINC: ZINC000003809192
• PDB chain: 1hpv Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hpv Crystal Structure of HIV-1 Protease in Complex with Vx-478, a Potent and Orally Bioavailable Inhibitor of the Enzyme
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D30 P81 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 P81 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.6nM
  PDBbind-CN: -logKd/Ki=9.22,Ki=0.60nM

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.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1hpv, PDBe:1hpv, PDBj:1hpv
• PDBsum: 1hpv
• UniProt: P04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)