PDBsum entry 2xnn

Transferase

PDB id: 2xnn

Contents

Protein chain

251 a.a.

Ligands

430

EDO ×6

Metals

_CL ×5

Waters ×111

PDB id:

2xnn

Name:

Transferase

Title:

Structure of nek2 bound to cct242430

Structure:

Serine/threonine-protein kinase nek2. Chain: a. Fragment: kinase domain, residues 1-271. Synonym: never in mitosis a-related kinase 2, nek2, nima-related protein kinase 2, nima-like protein kinase 1, hspk 21. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 511693. Expression_system_variant: ril.

Resolution:

2.50Å R-factor: 0.175 R-free: 0.237

Authors:

C.Mas-Droux,R.Bayliss

Key ref:

S.Solanki et al. (2011). Benzimidazole inhibitors induce a DFG-out conformation of never in mitosis gene A-related kinase 2 (Nek2) without binding to the back pocket and reveal a nonlinear structure-activity relationship. J Med Chem, 54, 1626-1639. PubMed id: 21366329

Date:

05-Aug-10 Release date: 30-Mar-11

Protein chain

P51955  (NEK2_HUMAN) -  Serine/threonine-protein kinase Nek2 from Homo sapiens

Seq: 445 a.a.

Struc: 251 a.a.*

* PDB and UniProt seqs differ at 8 residue positions (black crosses)

Enzyme reactions

• Enzyme class: E.C.2.7.11.1 - non-specific serine/threonine 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⁺

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

reference

J Med Chem 54:1626-1639 (2011)

PubMed id: 21366329

Benzimidazole inhibitors induce a DFG-out conformation of never in mitosis gene A-related kinase 2 (Nek2) without binding to the back pocket and reveal a nonlinear structure-activity relationship.

S.Solanki, P.Innocenti, C.Mas-Droux, K.Boxall, C.Barillari, R.L.van Montfort, G.W.Aherne, R.Bayliss, S.Hoelder.

ABSTRACT

No abstract given.