Structure of PDB 5vea Chain A Binding Site BS02

Receptor Information

>5vea Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 9AY
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• InChIKey: DGRGLKZMKWPMOH-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(N)c(N)c1
  ACDLabs 12.01: c1cc(C)cc(c1N)N
  OpenEye OEToolkits 2.0.6: Cc1ccc(c(c1)N)N
• Formula: C7 H10 N2
• Name: 4-methylbenzene-1,2-diamine
• ChEMBL: CHEMBL1319452
• ZINC: ZINC000000331686
• PDB chain: 5vea Chain A Residue 102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5vea Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): P39 D60 Q61 I62
• Binding residue (residue number reindexed from 1): P39 D60 Q61 I62
• 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.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5vea, PDBe:5vea, PDBj:5vea
• PDBsum: 5vea
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)