Structure of PDB 5lwu Chain A Binding Site BS01

Receptor Information

>5lwu Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: TFA
• InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: FC(F)(F)C(=O)O
  CACTVS 3.370: OC(=O)C(F)(F)F
  OpenEye OEToolkits 1.7.0: C(=O)(C(F)(F)F)O
• Formula: C2 H F3 O2
• Name: trifluoroacetic acid
• ChEMBL: CHEMBL506259
• ZINC: ZINC000003860798
• PDB chain: 5lwu Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lwu A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
• Resolution: 1.109 Å
• Binding residue (original residue number in PDB): F253 P254 S289
• Binding residue (residue number reindexed from 1): F253 P254 S289
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D35 S38 D40 W42 Y79 D219 T222
• Catalytic site (residue number reindexed from 1): D35 S38 D40 W42 Y79 D219 T222
• 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:5lwu, PDBe:5lwu, PDBj:5lwu
• PDBsum: 5lwu
• PubMed: 28097765
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)