PDBsum entry 3qkl

Transferase/transferase inhibitor

PDB id: 3qkl

Contents

Protein chain

318 a.a.

Ligands

GLY-ARG-PRO-ARG-THR-THR-SER-PHE-ALA-GLU

SMR

Waters ×237

PDB id:

3qkl

Name:

Transferase/transferase inhibitor

Title:

Spirochromane akt inhibitors

Structure:

Rac-alpha serine/threonine-protein kinase. Chain: a. Fragment: kinase domain. Synonym: protein kinase b,pkb,protein kinase b alpha,pkb alpha,proto- oncogenE C-akt,rac-pk-alpha. Engineered: yes. Mutation: yes. Glycogen synthase kinase-3 beta. Chain: c.

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: akt1, pkb, rac. Expressed in: spodoptera frugiperda. Expression_system_taxid: 7108. Synthetic: yes. Organism_taxid: 9606

Resolution:

1.90Å R-factor: 0.196 R-free: 0.243

Authors:

N.C.Kallan,K.L.Spencer,J.F.Blake,R.Xu,J.Heizer,J.R.Bencsik, I.S.Mitchell,S.L.Gloor,M.Martinson,T.Risom,S.D.Gross,T.Morales, G.P.A.Vigers,B.J.Brandhuber,N.J.Skelton

Key ref:

N.C.Kallan et al. (2011). Discovery and SAR of spirochromane Akt inhibitors. Bioorg Med Chem Lett, 21, 2410-2414. PubMed id: 21392984

Date:

01-Feb-11 Release date: 30-Mar-11

Protein chain

P31749  (AKT1_HUMAN) -  RAC-alpha serine/threonine-protein kinase from Homo sapiens

Seq: 480 a.a.

Struc: 318 a.a.*

* PDB and UniProt seqs differ at 3 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

Bioorg Med Chem Lett 21:2410-2414 (2011)

PubMed id: 21392984

Discovery and SAR of spirochromane Akt inhibitors.

N.C.Kallan, K.L.Spencer, J.F.Blake, R.Xu, J.Heizer, J.R.Bencsik, I.S.Mitchell, S.L.Gloor, M.Martinson, T.Risom, S.D.Gross, T.H.Morales, W.I.Wu, G.P.Vigers, B.J.Brandhuber, N.J.Skelton.

ABSTRACT

No abstract given.