Structure of PDB 3zsw Chain B Binding Site BS02

Receptor Information

>3zsw Chain B (length=149) Species: 12721 (Human immunodeficiency virus)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: THR
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
• InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C(=O)O)N)O
  CACTVS 3.341: C[CH](O)[CH](N)C(O)=O
  CACTVS 3.341: C[C@@H](O)[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C(=O)O)N)O
• Formula: C4 H9 N O3
• Name: THREONINE
• ChEMBL: CHEMBL291747
• DrugBank: DB00156
• ZINC: ZINC000000895103
• PDB chain: 3zsw Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zsw Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D207 I208 Q209
• Binding residue (residue number reindexed from 1): D147 I148 Q149
• 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:3zsw, PDBe:3zsw, PDBj:3zsw
• PDBsum: 3zsw
• PubMed: 22808106
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)