Structure of PDB 4ah9 Chain A Binding Site BS02

Receptor Information

>4ah9 Chain A (length=154) Species: 12721 (Human immunodeficiency virus)

SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATD
IQTK

Ligand information

• Ligand ID: 0MB
• InChI: InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
• InChIKey: IENGAZSTLAONAR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n1c(snc1c2ccccc2)N3CCCNCC3
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2nc(sn2)N3CCCNCC3
  CACTVS 3.385: C1CNCCN(C1)c2snc(n2)c3ccccc3
• Formula: C13 H16 N4 S
• Name: 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
• ZINC: ZINC000000066264
• PDB chain: 4ah9 Chain B Residue 218

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ah9 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Y83 H185 G197 E198
• Binding residue (residue number reindexed from 1): Y28 H130 G140 E141
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.46,Kd=3.5mM

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:4ah9, PDBe:4ah9, PDBj:4ah9
• PDBsum: 4ah9
• PubMed: 23139382
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)