Structure of PDB 3urj Chain A Binding Site BS01

Receptor Information

>3urj Chain A (length=328) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVT
GQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASL
DSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGY
AVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYV
FPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGI
NIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 3urj Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3urj An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y178 S181 I182
• Binding residue (residue number reindexed from 1): Y177 S180 I181
• Annotation score: 3

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:3urj, PDBe:3urj, PDBj:3urj
• PDBsum: 3urj
• PubMed: 22525752
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)