3TTJ

Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury

Summary for 3TTJ

• Entry DOI: 10.2210/pdb3ttj/pdb
• Related: 3TTI
• Descriptor: Mitogen-activated protein kinase 10, 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine (3 entities in total)
• Functional Keywords: mitogen-activated protein kinase 10, jnk3, protein kinase inhibitors, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P53779
• Total number of polymer chains: 1
• Total formula weight: 53067.80

Authors

Plantevin-Krenitsky, V.,Delgado, M.,Nadolny, L.,Sahasrabudhe, K.,Ayala, S.,Clareen, S.,Hilgraf, R.,Albers, R.,Kois, A.,Hughes, K.,Wright, J.,Nowakowski, J.,Sudbeck, E.,Ghosh, S.,Bahmanyar, S.,Chamberlain, P.,Muir, J.,Cathers, B.E.,Giegel, D.,Xu, L.,Celeridad, M.,Moghaddam, M.,Khatsenko, O.,Omholt, P.,Katz, J.,Pai, S.,Fan, R.,Tang, Y.,Shirley, M.A.,Benish, B.,Blease, K.,Raymon, H.,Bhagwat, S.,Bennett, B.,Satoh, Y. (deposition date: 2011-09-14, release date: 2012-01-25, Last modification date: 2024-02-28)

Primary citation

Krenitsky, V.P.,Delgado, M.,Nadolny, L.,Sahasrabudhe, K.,Ayala, L.,Clareen, S.S.,Hilgraf, R.,Albers, R.,Kois, A.,Hughes, K.,Wright, J.,Nowakowski, J.,Sudbeck, E.,Ghosh, S.,Bahmanyar, S.,Chamberlain, P.,Muir, J.,Cathers, B.E.,Giegel, D.,Xu, L.,Celeridad, M.,Moghaddam, M.,Khatsenko, O.,Omholt, P.,Katz, J.,Pai, S.,Fan, R.,Tang, Y.,Shirley, M.A.,Benish, B.,Blease, K.,Raymon, H.,Bhagwat, S.,Henderson, I.,Cole, A.G.,Bennett, B.,Satoh, Y.
Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22:1427-1432, 2012

PubMed Abstract: In this Letter we describe the optimization of an aminopurine lead (1) with modest potency and poor overall kinase selectivity which led to the identification of a series of potent, selective JNK inhibitors. Improvement in kinase selectivity was enabled by introduction of an aliphatic side chain at the C-2 position. CC-359 (2) was selected as a potential clinical candidate for diseases manifested by ischemia reperfusion injury.

PubMed: 22226655
DOI: 10.1016/j.bmcl.2011.12.028

Experimental method

X-RAY DIFFRACTION (2.1 Å)