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Structure paper

TitleDevelopment of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 13451-13474, Year 2021
Publish dateDec 20, 2020 (structure data deposition date)
AuthorsRohm, S. / Berger, B.T. / Schroder, M. / Chatterjee, D. / Mathea, S. / Joerger, A.C. / Pinkas, D.M. / Bufton, J.C. / Tjaden, A. / Kovooru, L. ...Rohm, S. / Berger, B.T. / Schroder, M. / Chatterjee, D. / Mathea, S. / Joerger, A.C. / Pinkas, D.M. / Bufton, J.C. / Tjaden, A. / Kovooru, L. / Kudolo, M. / Pohl, C. / Bullock, A.N. / Muller, S. / Laufer, S. / Knapp, S.
External linksJ. Med. Chem. / PubMed:34506142
MethodsX-ray diffraction
Resolution1.80005236022 - 2.75 Å
Structure data

PDB-7bcm:
The DDR1 Kinase Domain Bound To SR302
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7bdo:
MAPK14 bound with SR302
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-7bdq:
MAPK14 bound with SR300
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-7be4:
Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7be5:
Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276
Method: X-RAY DIFFRACTION / Resolution: 1.80005236022 Å

PDB-7be6:
Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159
Method: X-RAY DIFFRACTION / Resolution: 1.87081933411 Å

Chemicals

ChemComp-TBK:
~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-TJZ:
~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-TK5:
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

ChemComp-TKB:
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-SO4:
SULFATE ION

ChemComp-TJW:
5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsTRANSFERASE / Kinase Cancer Inhibitor / p38a / Inhibitor / MAPK14 / Structural Genomics / Structural Genomics Consortium / SGC / kinase inhibitor / structure-guided design / DDR1 receptor tyrosine kinase / structure-based design

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