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Structure paper

TitleA unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Journal, issue, pagesBioorg. Med. Chem., Vol. 23, Page 2247-2260, Year 2015
Publish dateSep 9, 2014 (structure data deposition date)
AuthorsKusakabe, K. / Ide, N. / Daigo, Y. / Itoh, T. / Yamamoto, T. / Kojima, E. / Mitsuoka, Y. / Tadano, G. / Tagashira, S. / Higashino, K. ...Kusakabe, K. / Ide, N. / Daigo, Y. / Itoh, T. / Yamamoto, T. / Kojima, E. / Mitsuoka, Y. / Tadano, G. / Tagashira, S. / Higashino, K. / Okano, Y. / Sato, Y. / Inoue, M. / Iguchi, M. / Kanazawa, T. / Ishioka, Y. / Dohi, K. / Kido, Y. / Sakamoto, S. / Ando, S. / Maeda, M. / Higaki, M. / Yoshizawa, H. / Murai, H. / Nakamura, Y.
External linksBioorg. Med. Chem. / PubMed:25801152
MethodsX-ray diffraction
Resolution2.9 - 3.05 Å
Structure data

PDB-3wyx:
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3wyy:
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide
Method: X-RAY DIFFRACTION / Resolution: 3.05 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-O38:
6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile

ChemComp-HOH:
WATER

ChemComp-O17:
(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE / ATP Binding / SERINE/THREONINE-PROTEIN KINASE / INHIBITOR COMPLEX

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