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Structure paper

TitleHigh-Throughput Screening To Identify Inhibitors Which Stabilize Inactive Kinase Conformations in p38alpha
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 131, Page 18478-18488, Year 2009
Publish dateSep 2, 2009 (structure data deposition date)
AuthorsSimard, J.R. / Gruetter, C. / Pawar, V. / Aust, B. / Wolf, A. / Rabiller, M. / Wulfert, S. / Robubi, A. / Kluter, S. / Ottmann, C. / Rauh, D.
External linksJ. Am. Chem. Soc. / PubMed:19950957
MethodsX-ray diffraction
Resolution2 - 2.5 Å
Structure data

PDB-3iw5:
Human p38 MAP Kinase in Complex with an Indole Derivative
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3iw6:
Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3iw7:
Human p38 MAP Kinase in Complex with an Imidazo-pyridine
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3iw8:
Structure of Inactive Human p38 MAP Kinase in Complex with a Thiazole-Urea
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM

ChemComp-DF3:
N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide

ChemComp-HOH:
WATER

ChemComp-PP0:
ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ChemComp-IPK:
2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine

ChemComp-HIZ:
1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / DFG-out / Type-I / Alternative splicing / ATP-binding / Cytoplasm / Kinase / Nucleotide-binding / Nucleus / Phosphoprotein / Polymorphism / Serine/threonine-protein kinase / Type-III / Thiazole

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