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Structure paper

TitleInvestigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Journal, issue, pagesJ Chem Theory Comput, Vol. 15, Page 4646-4659, Year 2019
Publish dateSep 5, 2018 (structure data deposition date)
AuthorsGobbo, D. / Piretti, V. / Di Martino, R.M.C. / Tripathi, S.K. / Giabbai, B. / Storici, P. / Demitri, N. / Girotto, S. / Decherchi, S. / Cavalli, A.
External linksJ Chem Theory Comput / PubMed:31246463
MethodsX-ray diffraction
Resolution2.35 - 3.2 Å
Structure data

PDB-6hk3:
Crystal structure of GSK-3B in complex with pyrazine inhibitor C44
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-6hk4:
Crystal structure of GSK-3B in complex with pyrazine inhibitor C22
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6hk7:
Crystal structure of GSK-3B in complex with pyrazine inhibitor C50
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

Chemicals

ChemComp-G8B:
3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide

ChemComp-MLI:
MALONATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-G8E:
3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide

ChemComp-G8N:
3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / GSK 3B / Complex / pyrazine / inhibitor

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