PDBsum entry 3ocb

Transferase

PDB id

3ocb

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Contents

			Protein chains

					316 a.a. *

			Ligands

					GLY-ARG-PRO-ARG- THR-THR-SER-PHE- ALA-GLU ×2


					XM1 ×2

			Waters ×99

* Residue conservation analysis

PDB id:

3ocb

Links

Name:

Transferase

Title:

Akt1 kinase domain with pyrrolopyrimidine inhibitor

Structure:

V-akt murine thymoma viral oncogene homolog 1 (akt1). Chain: a, b. Fragment: kinase domain (residues 144-480). Engineered: yes. Mutation: yes. Gsk 3 beta peptide. Chain: c, d. Engineered: yes

Source:

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

Resolution:

2.70Å

R-factor:

0.217

R-free:

0.282

Authors:

T.H.Morales,G.P.A.Vigers,B.J.Brandhuber

Key ref:

J.F.Blake et al. (2010). Discovery of pyrrolopyrimidine inhibitors of Akt. Bioorg Med Chem Lett, 20, 5607-5612. PubMed id: 20810279

Date:

09-Aug-10

Release date:

15-Sep-10

PROCHECK

	Headers

	References

Protein chains

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

Seq: Struc:					480 a.a. 316 a.a.*

Key:

PfamA domain

Secondary structure

CATH domain

* 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.

[IntEnz] [ExPASy] [KEGG] [BRENDA]

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⁺

L-seryl-[protein]	+	ATP	=	O-phospho-L-seryl-[protein]	+	ADP	+	H(+)

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 20:5607-5612 (2010)
PubMed id: 20810279

Discovery of pyrrolopyrimidine inhibitors of Akt.
J.F.Blake, N.C.Kallan, D.Xiao, R.Xu, J.R.Bencsik, N.J.Skelton, K.L.Spencer, I.S.Mitchell, R.D.Woessner, S.L.Gloor, T.Risom, S.D.Gross, M.Martinson, T.H.Morales, G.P.Vigers, B.J.Brandhuber.

ABSTRACT

No abstract given.

Literature references that cite this PDB file's key reference

PubMed id

Reference

21392984

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, and N.J.Skelton (2011).
Discovery and SAR of spirochromane Akt inhibitors.

Bioorg Med Chem Lett, 21, 2410-2414.

PDB codes:

3qkk 3qkl

21420856

R.Xu, A.Banka, J.F.Blake, I.S.Mitchell, E.M.Wallace, J.R.Bencsik, N.C.Kallan, K.L.Spencer, S.L.Gloor, M.Martinson, T.Risom, S.D.Gross, T.H.Morales, W.I.Wu, G.P.Vigers, B.J.Brandhuber, and N.J.Skelton (2011).
Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA.

Bioorg Med Chem Lett, 21, 2335-2340.

PDB code:

3qkm

The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time. Where a reference describes a PDB structure, the PDB codes are shown on the right.