PDBsum entry 4m84

Transferase/transferase inhibitor

PDB id: 4m84

Contents

Protein chain

464 a.a.

Ligands

21E

Waters ×86

PDB id:

4m84

Name:

Transferase/transferase inhibitor

Title:

Calcium-dependent protein kinase 1 from toxoplasma gondii (tgcdpk1) in complex with inhibitor uw1455

Structure:

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

Source:

Toxoplasma gondii. Organism_taxid: 5811. Gene: aag53993, cdpk1, tggt1_059880, tgveg_042030. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.00Å R-factor: 0.201 R-free: 0.257

Authors:

E.A.Merritt

Key ref:

Z.Zhang et al. (2014). Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold. Acs Med Chem Lett, 5, 40-44. PubMed id: 24494061 DOI: 10.1021/ml400315s

Date:

12-Aug-13 Release date: 02-Oct-13

Protein chain

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

Seq: 507 a.a.

Struc: 464 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

DOI no: 10.1021/ml400315s

Acs Med Chem Lett 5:40-44 (2014)

PubMed id: 24494061

Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.

Z.Zhang, K.K.Ojo, R.Vidadala, W.Huang, J.A.Geiger, S.Scheele, R.Choi, M.C.Reid, K.R.Keyloun, K.Rivas, L.K.Siddaramaiah, K.M.Comess, K.P.Robinson, P.J.Merta, L.Kifle, W.G.Hol, M.Parsons, E.A.Merritt, D.J.Maly, C.L.Verlinde, W.C.Van Voorhis, E.Fan.

ABSTRACT

No abstract given.