Structure of PDB 1oew Chain A Binding Site BS01

Receptor Information

>1oew Chain A (length=328) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVT
GQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASL
DSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGY
AVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYV
FPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGI
NIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: SER
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)O
  CACTVS 3.341: N[C@@H](CO)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CO
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)O
• Formula: C3 H7 N O3
• Name: SERINE
• ChEMBL: CHEMBL11298
• DrugBank: DB00133
• ZINC: ZINC000000895034
• PDB chain: 1oew Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1oew Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
• Resolution: 0.9 Å
• Binding residue (original residue number in PDB): G37 Y78 D218
• Binding residue (residue number reindexed from 1): G37 Y77 D217
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D35 S38 D40 W42 G79 T219 T222
• Catalytic site (residue number reindexed from 1): D35 S38 D40 W42 G78 T218 T221
• 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:1oew, PDBe:1oew, PDBj:1oew
• PDBsum: 1oew
• PubMed: 12876323
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)