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Structure paper

TitleIdentification of unprecedented ATP-competitive choline kinase inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 51, Page 128310-128310, Year 2021
Publish dateJan 25, 2021 (structure data deposition date)
AuthorsQuartieri, F. / Nesi, M. / Avanzi, N.R. / Borghi, D. / Casale, E. / Corti, E. / Cucchi, U. / Donati, D. / Fasolini, M. / Felder, E.R. ...Quartieri, F. / Nesi, M. / Avanzi, N.R. / Borghi, D. / Casale, E. / Corti, E. / Cucchi, U. / Donati, D. / Fasolini, M. / Felder, E.R. / Galvani, A. / Giorgini, M.L. / Lomolino, A. / Menichincheri, M. / Orrenius, C. / Perrera, C. / Re Depaolini, S. / Riccardi-Sirtori, F. / Salsi, E. / Isacchi, A. / Gnocchi, P.
External linksBioorg. Med. Chem. Lett. / PubMed:34416377
MethodsX-ray diffraction
Resolution2 - 2.4 Å
Structure data

PDB-7nb1:
Crystal structure of human choline alpha in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7nb2:
Crystal structure of human choline alpha in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7nb3:
Crystal structure of human choline alpha in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-U6T:
4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-U6E:
4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

ChemComp-MG:
Unknown entry

ChemComp-U6H:
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PHOSPHATIDYLCHOLINE / INHIBITOR COMPLEX

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