PDBsum entry 3n51

Transferase/transferase inhibitor

PDB id: 3n51

Contents

Protein chain

448 a.a. *

Ligands

BK3

DMS

EDO

Waters ×93

* Residue conservation analysis

PDB id:

3n51

Name:

Transferase/transferase inhibitor

Title:

Calcium-dependent protein kinase 1 from toxoplasma gondii (tgcdpk1) in complex with bumped kinase inhibitor rm-1-95

Structure:

Calmodulin-domain protein kinase 1. Chain: a. Fragment: tgcdpk1, residues 30-507. Engineered: yes

Source:

Toxoplasma gondii. Organism_taxid: 5811. Gene: aag53993, cdpk1. Expressed in: escherichia coli. Expression_system_taxid: 469008.

Resolution:

2.10Å R-factor: 0.196 R-free: 0.242

Authors:

E.T.Larson,E.A.Merritt,Medical Structural Genomics Of Pathogenic Protozoa (Msgpp)

Key ref:

R.C.Murphy et al. (2010). Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii. Acs Med Chem Lett, 1, 331-335. PubMed id: 21116453

Date:

24-May-10 Release date: 21-Jul-10

Protein chain

Q9BJF5  (Q9BJF5_TOXGO) -  Calmodulin-domain protein kinase 1 from Toxoplasma gondii

Seq: 507 a.a.

Struc: 448 a.a.

Enzyme reactions

• Enzyme class: E.C.2.7.11.17 - calcium/calmodulin-dependent protein kinase.
• Reaction:
  1. L-seryl-[protein] + ATP = O-phospho-L-seryl-[protein] + ADP + H⁺
  2. L-threonyl-[protein] + ATP = O-phospho-L-threonyl-[protein] + ADP + H⁺
• Cofactor: Ca(2+)

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

reference

Acs Med Chem Lett 1:331-335 (2010)

PubMed id: 21116453

Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.

R.C.Murphy, K.K.Ojo, E.T.Larson, A.Castellanos-Gonzalez, B.G.Perera, K.R.Keyloun, J.E.Kim, J.G.Bhandari, N.R.Muller, C.L.Verlinde, A.C.White, E.A.Merritt, W.C.Van Voorhis, D.J.Maly.

ABSTRACT

No abstract given.