Structure of PDB 4tvg Chain A Binding Site BS02

Receptor Information

>4tvg Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: K97
• InChI: InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18)
• InChIKey: PGNDNJYNINUQIJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1
  ACDLabs 12.01: O=C(O)c3cc1c(c(cn1)CN2CCOCC2)cc3
  OpenEye OEToolkits 1.9.2: c1cc2c(cc1C(=O)O)[nH]cc2CN3CCOCC3
• Formula: C14 H16 N2 O3
• Name: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
• ChEMBL: CHEMBL3443419
• ZINC: ZINC000040162972
• PDB chain: 4tvg Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tvg Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): P44 K45 M46 K55 V56 R57
• Binding residue (residue number reindexed from 1): P44 K45 M46 K55 V56 R57
• 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

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4tvg, PDBe:4tvg, PDBj:4tvg
• PDBsum: 4tvg
• PubMed: 25189630
• UniProt: Q90EA1