PDBsum entry 3pww

Hydrolase/hydrolase inhibitor

PDB id: 3pww

Contents

Protein chain

330 a.a.

Ligands

ROC

GOL

Waters ×447

PDB id:

3pww

Name:

Hydrolase/hydrolase inhibitor

Title:

Endothiapepsin in complex with saquinavir

Structure:

Endothiapepsin. Chain: a. Synonym: aspartate protease. Ec: 3.4.23.22

Source:

Cryphonectria parasitica. Chesnut blight fungus. Organism_taxid: 5116

Resolution:

1.22Å R-factor: 0.163 R-free: 0.178

Authors:

H.Koester,A.Heine,G.Klebe

Key ref:

J.Behnen et al. (2012). Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 248-261. PubMed id: 22213702

Date:

09-Dec-10 Release date: 14-Dec-11

Protein chain

P11838  (CARP_CRYPA) -  Endothiapepsin from Cryphonectria parasitica

Seq: 419 a.a.

Struc: 330 a.a.

Enzyme reactions

• Enzyme class: E.C.3.4.23.22 - endothiapepsin.
• Reaction: Hydrolysis of proteins with broad specificity similar to that of pepsin A, preferring 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.

Chemmedchem 7:248-261 (2012)

PubMed id: 22213702

Experimental and computational active site mapping as a starting point to fragment-based lead discovery.

J.Behnen, H.Köster, G.Neudert, T.Craan, A.Heine, G.Klebe.

ABSTRACT

No abstract given.