7C3N

Crystal structure of JAK3 in complex with Delgocitinib

Summary for 7C3N

Entry DOI	10.2210/pdb7c3n/pdb
Descriptor	Tyrosine-protein kinase JAK3, 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile (3 entities in total)
Functional Keywords	inhibitor, transferase, transferase-inihibitor complex, transferase/inihibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	36157.03
Authors	Doi, S.,Otira, T.,Kikuwaka, M.,Nomura, A.,Noji, S.,Adachi, T. (deposition date: 2020-05-13, release date: 2020-06-24, Last modification date: 2023-11-29)
Primary citation	Noji, S.,Hara, Y.,Miura, T.,Yamanaka, H.,Maeda, K.,Hori, A.,Yamamoto, H.,Obika, S.,Inoue, M.,Hase, Y.,Orita, T.,Doi, S.,Adachi, T.,Tanimoto, A.,Oki, C.,Kimoto, Y.,Ogawa, Y.,Negoro, T.,Hashimoto, H.,Shiozaki, M. Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders. J.Med.Chem., 63:7163-7185, 2020 Cited by PubMed: 32511913 DOI: 10.1021/acs.jmedchem.0c00450 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.98 Å)

Structure validation