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TitleCharacterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Journal, issue, pagesNat Commun, Vol. 14, Page 3318-3318, Year 2023
Publish dateOct 5, 2021 (structure data deposition date)
AuthorsGonzalez, L. / Diaz, L. / Pous, J. / Baginski, B. / Duran-Corbera, A. / Scarpa, M. / Brun-Heath, I. / Igea, A. / Martin-Malpartida, P. / Ruiz, L. ...Gonzalez, L. / Diaz, L. / Pous, J. / Baginski, B. / Duran-Corbera, A. / Scarpa, M. / Brun-Heath, I. / Igea, A. / Martin-Malpartida, P. / Ruiz, L. / Pallara, C. / Esguerra, M. / Colizzi, F. / Mayor-Ruiz, C. / Biondi, R.M. / Soliva, R. / Macias, M.J. / Orozco, M. / Nebreda, A.R.
External linksNat Commun / PubMed:37308482
MethodsX-ray diffraction
Resolution2.154 - 2.6 Å
Structure data

PDB-7pvu:
Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1
Method: X-RAY DIFFRACTION / Resolution: 2.154 Å

PDB-7z6i:
Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-7z9t:
Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-8DI:
N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide

ChemComp-HOH:
WATER

ChemComp-IIM:
4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine

ChemComp-87B:
N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM

Source
  • mus musculus (house mouse)
KeywordsONCOPROTEIN / kinase / enzyme / inhibitor / ligand

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