Structure of PDB 7qn2 Chain A Binding Site BS01

Receptor Information

>7qn2 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: U1H
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
• InChIKey: PRDBLLIPPDOICK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CN)C(F)(F)F
  CACTVS 3.385: NCc1ccc(cc1)C(F)(F)F
• Formula: C8 H8 F3 N
• Name: [4-(trifluoromethyl)phenyl]methanamine;
  4-(Trifluoromethyl)benzylamine;
  p-trifluoromethylbenzylamine;
  4-Aminomethylbenzotrifluoride
• ChEMBL: CHEMBL274193
• ZINC: ZINC000004219153
• PDB chain: 7qn2 Chain A Residue 2601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qn2 Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): D35 G37 G80 D219
• Binding residue (residue number reindexed from 1): D35 G37 G80 D219
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.23.22: endothiapepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7qn2, PDBe:7qn2, PDBj:7qn2
• PDBsum: 7qn2
• PubMed: 35916221
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)