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Structure paper

TitleImproving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 137, Page 10414-10419, Year 2015
Publish dateJun 1, 2015 (structure data deposition date)
AuthorsHeinisch, T. / Pellizzoni, M. / Durrenberger, M. / Tinberg, C.E. / Kohler, V. / Klehr, J. / Haussinger, D. / Baker, D. / Ward, T.R.
External linksJ. Am. Chem. Soc. / PubMed:26226626
MethodsX-ray diffraction
Resolution1.4 - 1.6 Å
Structure data

PDB-5bru:
Catalytic Improvement of an Artificial Metalloenzyme by Computational Design
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5brv:
Catalytic Improvement of an Artificial Metalloenzyme by Computational Design
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5brw:
Catalytic Improvement of an Artificial Metalloenzyme by Computational Design
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-8TH:
chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-9TH:
pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride

ChemComp-ACT:
ACETATE ION

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / artificial metalloenzyme / lyase / imine reductase / transfer hydrogenase

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