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TitleCrystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Journal, issue, pagesActa Crystallogr D Struct Biol, Vol. 77, Page 755-775, Year 2021
Publish dateJun 16, 2020 (structure data deposition date)
AuthorsSvecova, L. / Ostergaard, L.H. / Skalova, T. / Schnorr, K.M. / Koval', T. / Kolenko, P. / Stransky, J. / Sedlak, D. / Duskova, J. / Trundova, M. ...Svecova, L. / Ostergaard, L.H. / Skalova, T. / Schnorr, K.M. / Koval', T. / Kolenko, P. / Stransky, J. / Sedlak, D. / Duskova, J. / Trundova, M. / Hasek, J. / Dohnalek, J.
External linksActa Crystallogr D Struct Biol / PubMed:34076590
MethodsX-ray diffraction
Resolution1.26 - 2.22 Å
Structure data

PDB-6ze2:
FAD-dependent oxidoreductase from Chaetomium thermophilum
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-6ze3:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment (4-methoxycarbonylphenyl)methylazanium
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-6ze4:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6ze5:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6ze6:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-nitrocatechol
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-6ze7:
Chaetomium thermophilum FAD-dependent oxidoreductase in complex with 4-nitrophenol
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7aa2:
Chaetomium thermophilum FAD-dependent oxidoreductase in complex with ABTS
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-FDA:
DIHYDROFLAVINE-ADENINE DINUCLEOTIDE

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-FMT:
FORMIC ACID

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-8G2:
(4-methoxycarbonylphenyl)methylazanium

ChemComp-NA:
Unknown entry

ChemComp-479:
4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

ChemComp-4AQ:
2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

ChemComp-4NC:
4-NITROCATECHOL

ChemComp-CL:
Unknown entry

ChemComp-NPO:
P-NITROPHENOL

ChemComp-ACT:
ACETATE ION

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-EBS:
3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM

Source
  • chaetomium thermophilum var. thermophilum dsm 1495 (fungus)
KeywordsOXIDOREDUCTASE / Chaetomium thermophilum / glucose-methanol-choline oxidoreductase / fragment screening / (4-methoxycarbonylphenyl)methylazanium / 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide / 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine / 4-nitrocatechol / 4-nitrophenol / co-crystallization / ABTS

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