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Structure paper

TitleDiscovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 7155-7165, Year 2011
Publish dateOct 8, 2010 (structure data deposition date)
AuthorsMoffett, K. / Konteatis, Z. / Nguyen, D. / Shetty, R. / Ludington, J. / Fujimoto, T. / Lee, K.J. / Chai, X. / Namboodiri, H. / Karpusas, M. ...Moffett, K. / Konteatis, Z. / Nguyen, D. / Shetty, R. / Ludington, J. / Fujimoto, T. / Lee, K.J. / Chai, X. / Namboodiri, H. / Karpusas, M. / Dorsey, B. / Guarnieri, F. / Bukhtiyarova, M. / Springman, E. / Michelotti, E.
External linksBioorg. Med. Chem. Lett. / PubMed:22014550
MethodsX-ray diffraction
Resolution1.9 - 2.31 Å
Structure data

PDB-3p5k:
P38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-3p78:
P38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3p79:
P38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3p7a:
p38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-3p7b:
p38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3p7c:
p38 inhibitor-bound
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

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

ChemComp-P5K:
1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea

ChemComp-HOH:
WATER

ChemComp-P78:
1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea

ChemComp-P79:
1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea

ChemComp-P7A:
1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea

ChemComp-P7B:
1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea

ChemComp-P7C:
1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE/transferase inhibitor / kinase / TRANSFERASE-transferase inhibitor complex

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