Structure of PDB 4y4a Chain A Binding Site BS01

Receptor Information

>4y4a Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: 47G
• InChI: InChI=1S/C8H11NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,5,9H2,1H3
• InChIKey: HJIDMVZCXORAIG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: COc1ccc(cc1O)CN
  CACTVS 3.385: COc1ccc(CN)cc1O
  ACDLabs 12.01: Oc1cc(ccc1OC)CN
• Formula: C8 H11 N O2
• Name: 5-(aminomethyl)-2-methoxyphenol
• ZINC: ZINC000000873869
• PDB chain: 4y4a Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y4a A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
• Resolution: 1.278 Å
• Binding residue (original residue number in PDB): D33 S83 S115 F116 G221
• Binding residue (residue number reindexed from 1): D33 S83 S115 F116 G221
• 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:4y4a, PDBe:4y4a, PDBj:4y4a
• PDBsum: 4y4a
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)