Structure of PDB 4k4r Chain A Binding Site BS01

Receptor Information

>4k4r Chain A (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE))

PQITLAKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 27B
• InChI: InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)
• InChIKey: VUVIRKAVBZITDO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)ccc(c2Br)C(=O)O
  ACDLabs 12.01: O=C(O)c2ccc1ccccc1c2Br
  CACTVS 3.370: OC(=O)c1ccc2ccccc2c1Br
• Formula: C11 H7 Br O2
• Name: 1-bromonaphthalene-2-carboxylic acid
• ChEMBL: CHEMBL572763
• ZINC: ZINC000000156804
• PDB chain: 4k4r Chain A Residue 102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k4r Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): K14 L63 I64 K70
• Binding residue (residue number reindexed from 1): K14 L63 I64 K70
• 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:4k4r, PDBe:4k4r, PDBj:4k4r
• PDBsum: 4k4r
• PubMed: 23998903
• UniProt: P12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)