Structure of PDB 5r22 Chain A Binding Site BS01

Receptor Information

>5r22 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: RA7
• InChI: InChI=1S/C8H12N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5,11H,1-4,6H2
• InChIKey: VRNQHSDSVNEOKR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C1CN(CCO1)c2sc(CO)cn2
  CACTVS 3.385: OCc1sc(nc1)N2CCOCC2
  OpenEye OEToolkits 2.0.6: c1c(sc(n1)N2CCOCC2)CO
• Formula: C8 H12 N2 O2 S
• Name: [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
• ZINC: ZINC000012370715
• PDB chain: 5r22 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5r22 F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
• Resolution: 1.098 Å
• Binding residue (original residue number in PDB): S4 G97 G98
• Binding residue (residue number reindexed from 1): S4 G97 G98
• 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:5r22, PDBe:5r22, PDBj:5r22
• PDBsum: 5r22
• PubMed: 32413289
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)