Structure of PDB 1oew Chain A Binding Site BS02

Receptor Information

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

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVT
GQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASL
DSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGY
AVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYV
FPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGI
NIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: THR
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
• InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C(=O)O)N)O
  CACTVS 3.341: C[CH](O)[CH](N)C(O)=O
  CACTVS 3.341: C[C@@H](O)[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C(=O)O)N)O
• Formula: C4 H9 N O3
• Name: THREONINE
• ChEMBL: CHEMBL291747
• DrugBank: DB00156
• ZINC: ZINC000000895103
• PDB chain: 1oew Chain A Residue 402

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 S77
• Binding residue (residue number reindexed from 1): G37 S76
• 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)