PDBsum entry 3fv8

Transferase

PDB id

3fv8

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Contents

			Protein chain

					334 a.a. *

			Ligands

					JK3


					EDO ×5

			Waters ×121

* Residue conservation analysis

PDB id:

3fv8

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Name:

Transferase

Title:

Jnk3 bound to piperazine amide inhibitor, sr2774.

Structure:

Mitogen-activated protein kinase 10. Chain: a. Synonym: stress-activated protein kinase jnk3, c-jun n-terminal kinase 3, map kinase p49 3f12. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: jnk3, jnk3a, mapk10, prkm10. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.28Å

R-factor:

0.204

R-free:

0.284

Authors:

J.E.Habel

Key ref:

Y.Shin et al. (2009). Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors. Bioorg Med Chem Lett, 19, 3344-3347. PubMed id: 19433357

Date:

15-Jan-09

Release date:

07-Apr-09

PROCHECK

	Headers

	References

Protein chain

P53779 (MK10_HUMAN) - Mitogen-activated protein kinase 10 from Homo sapiens

Seq: Struc:					464 a.a. 334 a.a.*

Key:

PfamA domain

Secondary structure

CATH domain

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



		Enzyme reactions

Enzyme class:

E.C.2.7.11.24 - mitogen-activated 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 19:3344-3347 (2009)
PubMed id: 19433357

Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
Y.Shin, W.Chen, J.Habel, D.Duckett, Y.Y.Ling, M.Koenig, Y.He, T.Vojkovsky, P.LoGrasso, T.M.Kamenecka.

ABSTRACT

A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.

Literature references that cite this PDB file's key reference

PubMed id

Reference

21185177

R.Noël, Y.Shin, X.Song, Y.He, M.Koenig, W.Chen, Y.Y.Ling, L.Lin, C.H.Ruiz, P.LoGrasso, M.D.Cameron, D.R.Duckett, and T.M.Kamenecka (2011).
Synthesis and SAR of 4-(pyrazol-3-yl)-pyridines as novel c-jun N-terminal kinase inhibitors.

Bioorg Med Chem Lett, 21, 2732-2735.

21458276

S.K.De, E.Barile, V.Chen, J.L.Stebbins, J.F.Cellitti, T.Machleidt, C.B.Carlson, L.Yang, R.Dahl, and M.Pellecchia (2011).
Design, synthesis, and structure-activity relationship studies of thiophene-3-carboxamide derivatives as dual inhibitors of the c-Jun N-terminal kinase.

Bioorg Med Chem, 19, 2582-2588.

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.