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TitleA Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 54, Page 6511-, Year 2015
Publish dateSep 9, 2013 (structure data deposition date)
AuthorsPilger, J. / Mazur, A. / Monecke, P. / Schreuder, H. / Elshorst, B. / Bartoschek, S. / Langer, T. / Schiffer, A. / Krimm, I. / Wegstroth, M. ...Pilger, J. / Mazur, A. / Monecke, P. / Schreuder, H. / Elshorst, B. / Bartoschek, S. / Langer, T. / Schiffer, A. / Krimm, I. / Wegstroth, M. / Lee, D. / Hessler, G. / Wendt, K. / Becker, S. / Griesinger, C.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:25877959
MethodsX-ray diffraction
Resolution2 - 2.41 Å
Structure data

PDB-4c4x:
Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with C9
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-4c4y:
Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with A4
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-4c4z:
Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with A8
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-4yxr:
CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4yxs:
CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

Chemicals

ChemComp-W9M:
3-(3,4-dichlorophenyl)-1,1-dimethyl-urea

ChemComp-HOH:
WATER

ChemComp-7WI:
1-(3-chlorophenyl)-3-(2-methoxyethyl)urea

ChemComp-W9L:
1-ethyl-3-naphthalen-1-ylurea

ChemComp-0RW:
3-methyl-2H-indazole

ChemComp-EMU:
N-BENZYL-9H-PURIN-6-AMINE / inhibitor*YM

Source
  • homo sapiens (human)
  • bos taurus (cattle)
  • oryctolagus cuniculus (rabbit)
KeywordsHYDROLASE / DRUG DESIGN / MULTIPLE BINDING MODES / TRANSFERASE / COMPLEX (PHOSPHOTRANSFERASE-INHIBITOR) complex / TRANSFERASE/INHIBITOR / ATP-BINDING / PHOSPHOPROTEIN / SERINE/THREONINE-PROTEIN KINASE / CAMP / PROTEIN KINASE INHIBITOR / TRANSFERASE-IN COMPLEX / TRANSFERASE-INHIBITOR complex

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