6CPW

Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology

Summary for 6CPW

• Entry DOI: 10.2210/pdb6cpw/pdb
• Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, ... (4 entities in total)
• Functional Keywords: transferase, serine/threonine-protein kinase, map kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Rattus norvegicus (Rat)
• Cellular location: Cytoplasm, cytoskeleton, spindle : P63086
• Total number of polymer chains: 1
• Total formula weight: 43204.60

Authors

Hruza, A.,Hruza, A. (deposition date: 2018-03-14, release date: 2018-05-23, Last modification date: 2023-10-04)

• Primary citation: Boga, S.B.,Alhassan, A.B.,Cooper, A.B.,Doll, R.,Shih, N.Y.,Shipps, G.,Deng, Y.,Zhu, H.,Nan, Y.,Sun, R.,Zhu, L.,Desai, J.,Patel, M.,Muppalla, K.,Gao, X.,Wang, J.,Yao, X.,Kelly, J.,Gudipati, S.,Paliwal, S.,Tsui, H.C.,Wang, T.,Sherborne, B.,Xiao, L.,Hruza, A.,Buevich, A.,Zhang, L.K.,Hesk, D.,Samatar, A.A.,Carr, D.,Long, B.,Black, S.,Dayananth, P.,Windsor, W.,Kirschmeier, P.,Bishop, R.; Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.; Bioorg. Med. Chem. Lett., 28:2029-2034, 2018; PubMed: 29748051; DOI: 10.1016/j.bmcl.2018.04.063

Experimental method

X-RAY DIFFRACTION (1.85 Å)