Structure of PDB 4k4q Chain B Binding Site BS02

Receptor Information

>4k4q Chain B (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE))

PQITLAKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 06B
• InChI: InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: CUQANLQRQJHIQE-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Brc1ccc(OC)c(c1OC)C(=O)O
  OpenEye OEToolkits 1.7.6: COc1ccc(c(c1C(=O)O)OC)Br
  CACTVS 3.370: COc1ccc(Br)c(OC)c1C(O)=O
• Formula: C9 H9 Br O4
• Name: 3-bromo-2,6-dimethoxybenzoic acid
• ZINC: ZINC000000093103
• PDB chain: 4k4q Chain B Residue 102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k4q 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): P44 K45 K55 V56
• Binding residue (residue number reindexed from 1): P44 K45 K55 V56
• 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:4k4q, PDBe:4k4q, PDBj:4k4q
• PDBsum: 4k4q
• PubMed: 23998903
• UniProt: P12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)