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TitleDiscovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Journal, issue, pagesSlas Discov, Vol. 26, Page 947-960, Year 2021
Publish dateMar 30, 2021 (structure data deposition date)
AuthorsGradl, S. / Steuber, H. / Weiske, J. / Szewczyk, M.M. / Schmees, N. / Siegel, S. / Stoeckigt, D. / Christ, C.D. / Li, F. / Organ, S. ...Gradl, S. / Steuber, H. / Weiske, J. / Szewczyk, M.M. / Schmees, N. / Siegel, S. / Stoeckigt, D. / Christ, C.D. / Li, F. / Organ, S. / Abbey, M. / Kennedy, S. / Chau, I. / Trush, V. / Barsyte-Lovejoy, D. / Brown, P.J. / Vedadi, M. / Arrowsmith, C. / Husemann, M. / Badock, V. / Bauser, M. / Haegebarth, A. / Hartung, I.V. / Stresemann, C.
External linksSlas Discov / PubMed:34154424
MethodsX-ray diffraction
Resolution1.52 - 2.03 Å
Structure data

PDB-7o2a:
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-7o2b:
X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-7o2c:
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

Chemicals

ChemComp-UZT:
(2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-UZQ:
(2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

ChemComp-UZK:
(2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / SMYD3 / methyl transferase / Smyd3; methyl transferase

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