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TitleDiscovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 217-222, Year 2016
Publish dateJan 6, 2016 (structure data deposition date)
AuthorsLin, H. / Zeng, J. / Xie, R. / Schulz, M.J. / Tedesco, R. / Qu, J. / Erhard, K.F. / Mack, J.F. / Raha, K. / Rendina, A.R. ...Lin, H. / Zeng, J. / Xie, R. / Schulz, M.J. / Tedesco, R. / Qu, J. / Erhard, K.F. / Mack, J.F. / Raha, K. / Rendina, A.R. / Szewczuk, L.M. / Kratz, P.M. / Jurewicz, A.J. / Cecconie, T. / Martens, S. / McDevitt, P.J. / Martin, J.D. / Chen, S.B. / Jiang, Y. / Nickels, L. / Schwartz, B.J. / Smallwood, A. / Zhao, B. / Campobasso, N. / Qian, Y. / Briand, J. / Rominger, C.M. / Oleykowski, C. / Hardwicke, M.A. / Luengo, J.I.
External linksAcs Med. Chem. Lett. / PubMed:26985301
MethodsX-ray diffraction
Resolution2.734 - 2.923 Å
Structure data

PDB-5hex:
Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine
Method: X-RAY DIFFRACTION / Resolution: 2.734 Å

PDB-5hfu:
Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine
Method: X-RAY DIFFRACTION / Resolution: 2.923 Å

PDB-5hg1:
Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine
Method: X-RAY DIFFRACTION / Resolution: 2.76 Å

Chemicals

ChemComp-604:
2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos

ChemComp-HOH:
WATER

ChemComp-603:
~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide

ChemComp-62C:
2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose

ChemComp-BG6:
6-O-phosphono-beta-D-glucopyranose

ChemComp-FLC:
CITRATE ANION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / inhibitor complex / TRANSFERASE-TRANSFERASE INHIBITOR complex / metabolism

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