Structure of PDB 5dpz Chain A Binding Site BS01

Receptor Information

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

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: 51V
• InChI: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
• InChIKey: RNVCVTLRINQCPJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1cc(C)c(cc1)N
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: Cc1ccccc1N
• Formula: C7 H9 N
• Name: 2-methylaniline;
  o-Toluidine
• ChEMBL: CHEMBL1381
• ZINC: ZINC000001706910
• PDB chain: 5dpz Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dpz A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
• Resolution: 1.328 Å
• Binding residue (original residue number in PDB): F194 D219 I304
• Binding residue (residue number reindexed from 1): F194 D219 I304
• 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:5dpz, PDBe:5dpz, PDBj:5dpz
• PDBsum: 5dpz
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)