Brand  (β version)

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
ACT Acetate ion
EDO 1,2-ethanediol
FBF 4-(trifluoromethyl)benzenecarboximidamide
GOL Glycerol
PEG Di(hydroxyethyl)ether
Code : 4YCT
Header : HYDROLASE
Title : Endothiapepsin in complex with fragment 216
Release Data : 2016-03-02
Compound :
mol_id molecule chains synonym
1 Endothiapepsin A Aspartate protease
ec: 3.4.23.22
Source :
mol_id organism_scientific organism_common
1 Cryphonectria parasitica  (taxid:5116) Chesnut blight fungus
Authors : Stieler, M., Heine, A., Klebe, G.
Keywords : fragment screening, hydrolase, inhibition
Exp. method : X-RAY DIFFRACTION ( 1.130 Å )
Citation :

Crystallographic Fragment Screening of an Entire Library

Stieler, M.,Heine, A.,Klebe, G.
To Be Published 

A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.

Koester, H.,Craan, T.,Brass, S.  et al.
(2011)  J. Med. Chem.  54 : 7784 - 7796

PubMed: 21972967
DOI: 10.1021/jm200642w

Chain : A
UniProt : P11838 (CARP_CRYPA)
Reaction : Hydrolysis of proteins with specificity similar to that of pepsin A, prefers hydrophobic residues at P1 and P1', but does not cleave 14-Ala-|-Leu-15 in the B chain of insulin or Z-Glu-Tyr. Clots milk.