PDBsum entry 3ncg

Transferase/transferase inhibitor

PDB id: 3ncg

Contents

Protein chain

426 a.a. *

Ligands

BK1

Metals

_CA ×3

Waters ×48

* Residue conservation analysis

PDB id:

3ncg

Name:

Transferase/transferase inhibitor

Title:

Activated calcium-dependent protein kinase 1 from cryptosporidium parvum (cpcdpk1) in complex with bumped kinase inhibitor nm-pp1

Structure:

Calmodulin-domain protein kinase 1. Chain: a. Fragment: cpcdpk1, residues 70-538. Engineered: yes

Source:

Cryptosporidium parvum. Organism_taxid: 353152. Strain: iowa ii. Gene: cdpk1, cgd3_920. Expressed in: escherichia coli. Expression_system_taxid: 469008.

Resolution:

2.49Å R-factor: 0.253 R-free: 0.305

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:

04-Jun-10 Release date: 21-Jul-10

Protein chain

A3FQ16  (A3FQ16_CRYPI) -  Calmodulin-domain protein kinase 1, putative from Cryptosporidium parvum (strain Iowa II)

Seq: 538 a.a.

Struc: 426 a.a.*

* PDB and UniProt seqs differ at 4 residue positions (black crosses)

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.