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Structure paper

TitleLead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 6784-6787, Year 2009
Publish dateAug 18, 2009 (structure data deposition date)
AuthorsJessop, T.C. / Tarver, J.E. / Carlsen, M. / Xu, A. / Healy, J.P. / Heim-Riether, A. / Fu, Q. / Taylor, J.A. / Augeri, D.J. / Shen, M. ...Jessop, T.C. / Tarver, J.E. / Carlsen, M. / Xu, A. / Healy, J.P. / Heim-Riether, A. / Fu, Q. / Taylor, J.A. / Augeri, D.J. / Shen, M. / Stouch, T.R. / Swanson, R.V. / Tari, L.W. / Hunter, M. / Hoffman, I. / Keyes, P.E. / Yu, X.C. / Miranda, M. / Liu, Q. / Swaffield, J.C. / David Kimball, S. / Nouraldeen, A. / Wilson, A.G. / Foushee, A.M. / Jhaver, K. / Finch, R. / Anderson, S. / Oravecz, T. / Carson, K.G.
External linksBioorg. Med. Chem. Lett. / PubMed:19836232
MethodsX-ray diffraction
Resolution2 - 2.54 Å
Structure data

PDB-3ipx:
X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3ipy:
X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

Chemicals

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

ChemComp-B86:
2'-deoxy-5-fluorocytidine

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-MLT:
D-MALATE

ChemComp-B87:
4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Human Deoxycytidine Kinase / ATP-binding / Kinase / Nucleotide-binding / TRANSFERASE-TRANSFERASE INHIBITOR complex

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