6HK3

Crystal structure of GSK-3B in complex with pyrazine inhibitor C44

Summary for 6HK3

Entry DOI	10.2210/pdb6hk3/pdb
Descriptor	Glycogen synthase kinase-3 beta, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS, 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, ... (8 entities in total)
Functional Keywords	gsk 3b, complex, pyrazine, inhibitor, transferase
Biological source	Homo sapiens (Human) More
Total number of polymer chains	3
Total formula weight	82440.23
Authors	Piretti, V.,Giabbai, B.,Demitri, N.,Di Martino, R.,Tripathi, S.K.,Gobbo, D.,Decherchi, S.,Storici, P.,Girotto, S.,Cavalli, A. (deposition date: 2018-09-05, release date: 2019-07-17, Last modification date: 2024-01-17)
Primary citation	Gobbo, D.,Piretti, V.,Di Martino, R.M.C.,Tripathi, S.K.,Giabbai, B.,Storici, P.,Demitri, N.,Girotto, S.,Decherchi, S.,Cavalli, A. Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15:4646-4659, 2019 Cited by PubMed: 31246463 DOI: 10.1021/acs.jctc.9b00104 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.35 Å)

Structure validation