Structure of PDB 4y4z Chain A Binding Site BS01

Receptor Information

>4y4z Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: 47R
• InChI: InChI=1S/C6H14N2/c1-4-8(5-2)6(3)7/h7H,4-5H2,1-3H3/b7-6-
• InChIKey: RXSIKRLQGANXCL-SREVYHEPSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCN(CC)C(=N)C
  OpenEye OEToolkits 1.9.2: [H]/N=C(/C)\N(CC)CC
  CACTVS 3.385: CCN(CC)C(C)=N
  ACDLabs 12.01: [N@H]=C(N(CC)CC)C
• Formula: C6 H14 N2
• Name: (1Z)-N,N-diethylethanimidamide
• PDB chain: 4y4z Chain A Residue 407

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y4z A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): D81 S83 S115 F116 I122
• Binding residue (residue number reindexed from 1): D81 S83 S115 F116 I122
• 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:4y4z, PDBe:4y4z, PDBj:4y4z
• PDBsum: 4y4z
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)