Structure of PDB 4y48 Chain A Binding Site BS01

Receptor Information

>4y48 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: GLY
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(=O)O)N
  CACTVS 3.341: NCC(O)=O
  ACDLabs 10.04: O=C(O)CN
• Formula: C2 H5 N O2
• Name: GLYCINE
• ChEMBL: CHEMBL773
• DrugBank: DB00145
• ZINC: ZINC000004658552
• PDB chain: 4y48 Chain A Residue 412

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y48 Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
• Resolution: 1.249 Å
• Binding residue (original residue number in PDB): D88 K110
• Binding residue (residue number reindexed from 1): D88 K110
• Annotation score: 4

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:4y48, PDBe:4y48, PDBj:4y48
• PDBsum: 4y48
• PubMed: 27139825
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)