PDBsum entry 3nx8

Transferase

PDB id: 3nx8

Contents

Protein chains

336 a.a.

18 a.a.

Ligands

IPH ×3

Waters ×109

PDB id:

3nx8

Name:

Transferase

Title:

Human camp dependent protein kinase in complex with phenol

Structure:

Camp-dependent protein kinase catalytic subunit alpha. Chain: a. Synonym: pka c-alpha. Engineered: yes. Camp-dependent protein kinase inhibitor alpha. Chain: b. Fragment: residues 5-24. Synonym: pki-alpha, camp-dependent protein kinase inhibitor, muscle/brain isoform.

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: pkaca, prkaca. Expressed in: escherichia coli. Expression_system_taxid: 562. Synthetic: yes

Resolution:

2.00Å R-factor: 0.220 R-free: 0.288

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:

13-Jul-10 Release date: 13-Jul-11

Protein chain

P17612  (KAPCA_HUMAN) -  cAMP-dependent protein kinase catalytic subunit alpha from Homo sapiens

Seq: 351 a.a.

Struc: 336 a.a.*

Protein chain

P61925  (IPKA_HUMAN) -  cAMP-dependent protein kinase inhibitor alpha from Homo sapiens

Seq: 76 a.a.

Struc: 18 a.a.

* PDB and UniProt seqs differ at 2 residue positions (black crosses)

Enzyme reactions

• Enzyme class: Chain A: E.C.2.7.11.11 - cAMP-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⁺

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

reference

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.