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Structure paper

TitleCrystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 76, Page 154-163, Year 2010
Publish dateApr 12, 2010 (structure data deposition date)
AuthorsKutach, A.K. / Villasenor, A.G. / Lam, D. / Belunis, C. / Janson, C. / Lok, S. / Hong, L.N. / Liu, C.M. / Deval, J. / Novak, T.J. ...Kutach, A.K. / Villasenor, A.G. / Lam, D. / Belunis, C. / Janson, C. / Lok, S. / Hong, L.N. / Liu, C.M. / Deval, J. / Novak, T.J. / Barnett, J.W. / Chu, W. / Shaw, D. / Kuglstatter, A.
External linksChem. Biol. Drug Des. / PubMed:20545945
MethodsX-ray diffraction
Resolution1.67 - 1.9 Å
Structure data

PDB-3miy:
X-ray crystal structure of ITK complexed with sunitinib
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-3mj1:
X-ray crystal structure of ITK complexed with inhibitor RO5191614
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-3mj2:
X-ray crystal structure of ITK complexed with inhibitor BMS-509744
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-B49:
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo / medication, anticancer, inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-614:
7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one

ChemComp-MJG:
N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / helix C-in / helix c-out / substrate blocking activation loop conformation

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