Brand  (β version)

PDB ID: 5MB0

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Ligands
Code Name Style Show Link
47V 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide PoSSuM
DMS Dimethyl sulfoxide PoSSuM
F63 N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine PoSSuM
F91 N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine PoSSuM
GOL Glycerol PoSSuM
Non-standard Residues
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Structure summary

Code : 5MB0   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
Release Data : 2017-12-20
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) Chestnut blight fungus
Authors : Radeva, N., Heine, A., Klebe, G.
Keywords : fragment cocktail screening, hydrolase, inhibition
Exp. method : X-RAY DIFFRACTION ( 1.149 Å )
Citation :

Comparison of cocktail versus single soaking experimets

Radeva, N.,Heine, A.,Klebe, G.
To Be Published 

Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads To Address a Catalytic Dyad.

Radeva, N.,Schiebel, J.,Wang, X.  et al.
(2016)  J. Med. Chem.  59 : 9743 - 9759

PubMed: 27726357
DOI: 10.1021/acs.jmedchem.6b01195

Reaction

Chain : A
UniProt : P11838 (CARP_CRYPA)
Reaction: EC: Evidence:
Physiological Direction:
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. 3.4.23.22 -
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