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TitleMolecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 62, Page e202210254-e202210254, Year 2023
Publish dateSep 7, 2021 (structure data deposition date)
AuthorsShende, V.V. / Harris, N.R. / Sanders, J.N. / Newmister, S.A. / Khatri, Y. / Movassaghi, M. / Houk, K.N. / Sherman, D.H.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:36610039
MethodsX-ray diffraction
Resolution1.4 - 1.94 Å
Structure data

PDB-7s3j:
Crystal Structure of AspB P450 in complex with brevianamide F substrates
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7s3t:
NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-QRP:
(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MG:
Unknown entry

Source
  • streptomyces sp. nrrl s-1868 (bacteria)
  • streptomyces sp. (bacteria)
KeywordsBIOSYNTHETIC PROTEIN / cytochrome P450 / natural products / diketopiperazine / dimerase / Diketopiperazine dimerase

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