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: 31246463DOI: 10.1021/acs.jctc.9b00104 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.35 Å) |
Structure validation
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