Structure of PDB 4aht Chain A Binding Site BS02

Receptor Information

>4aht Chain A (length=151) Species: 12721 (Human immunodeficiency virus)

SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDI
Q

Ligand information

• Ligand ID: Q6T
• InChI: InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
• InChIKey: DBUAYOWCIUQXQW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(c2c(c1)OCO2)C(=O)O
  CACTVS 3.385: OC(=O)c1cccc2OCOc12
  ACDLabs 12.01: O=C(O)c1cccc2OCOc12
• Formula: C8 H6 O4
• Name: 1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000000332540
• PDB chain: 4aht Chain B Residue 1218

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aht Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Y83 H185 G197 V201
• Binding residue (residue number reindexed from 1): Y28 H130 G139 V143
• Annotation score: 1

Enzymatic activity

• 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:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:4aht, PDBe:4aht, PDBj:4aht
• PDBsum: 4aht
• PubMed: 23139382
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)