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Structure paper

TitleAccounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 135, Page 5819-5827, Year 2013
Publish dateDec 13, 2012 (structure data deposition date)
AuthorsSkjaerven, L. / Codutti, L. / Angelini, A. / Grimaldi, M. / Latek, D. / Monecke, P. / Dreyer, M.K. / Carlomagno, T.
External linksJ. Am. Chem. Soc. / PubMed:23565800
MethodsX-ray diffraction
Resolution1.92 - 2.55 Å
Structure data

PDB-4ie9:
Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-4ij9:
Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-PZX:
pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-PTV:
2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone

Source
  • bos taurus (cattle)
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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