Structure of PDB 4y5a Chain A Binding Site BS01

Receptor Information

>4y5a Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: 47M
• InChI: InChI=1S/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2
• InChIKey: MMOMFJIMQXUJMQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(oc1CN)C(F)(F)F
  CACTVS 3.385: NCc1oc(cc1)C(F)(F)F
  ACDLabs 12.01: FC(F)(F)c1oc(cc1)CN
• Formula: C6 H6 F3 N O
• Name: 1-[5-(trifluoromethyl)furan-2-yl]methanamine
• ZINC: ZINC000012370867
• PDB chain: 4y5a Chain A Residue 416

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y5a A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): D33 Y79 S83 S115 F116 D119 L125
• Binding residue (residue number reindexed from 1): D33 Y79 S83 S115 F116 D119 L125
• 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:4y5a, PDBe:4y5a, PDBj:4y5a
• PDBsum: 4y5a
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)