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Structure paper

TitleStructure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 13551-13571, Year 2021
Publish dateJul 7, 2021 (structure data deposition date)
AuthorsLiu, L. / Tang, M. / Pragani, R. / Whitby, F.G. / Zhang, Y.Q. / Balakrishnan, B. / Fang, Y. / Karavadhi, S. / Tao, D. / LeClair, C.A. ...Liu, L. / Tang, M. / Pragani, R. / Whitby, F.G. / Zhang, Y.Q. / Balakrishnan, B. / Fang, Y. / Karavadhi, S. / Tao, D. / LeClair, C.A. / Hall, M.D. / Marugan, J.J. / Boxer, M. / Shen, M. / Hill, C.P. / Lai, K. / Patnaik, S.
External linksJ. Med. Chem. / PubMed:34491744
MethodsX-ray diffraction
Resolution2.1 - 2.4 Å
Structure data

PDB-7rcl:
Crystal Structure of ADP-bound Galactokinase
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7rcm:
Crystal Structure of ADP-bound Galactokinase
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7s49:
Crystal Structure of Inhibitor-bound Galactokinase
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7s4c:
Crystal Structure of Inhibitor-bound Galactokinase
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-GLA:
alpha-D-galactopyranose

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-MG:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-4QI:
(4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one

ChemComp-V3V:
2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid

Source
  • homo sapiens (human)
KeywordsSUGAR BINDING PROTEIN / GALK / galactokinase / Galactose / ADP / disulfide / Transferase/Inhibitor / Inhibitor / Transferase-Inhibitor complex

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