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TitleDiscovery and binding mode of small molecule inhibitors of the apo form of human TDO2.
Journal, issue, pagesSci Rep, Vol. 14, Page 27937-27937, Year 2024
Publish dateOct 17, 2023 (structure data deposition date)
AuthorsLotz-Jenne, C. / Lange, R. / Cren, S. / Bourquin, G. / Goglia, L. / Kimmerlin, T. / Wicki, M. / Muller, M. / Artico, N. / Ackerknecht, S. ...Lotz-Jenne, C. / Lange, R. / Cren, S. / Bourquin, G. / Goglia, L. / Kimmerlin, T. / Wicki, M. / Muller, M. / Artico, N. / Ackerknecht, S. / Pfaff, P. / Joesch, C. / Mac Sweeney, A.
External linksSci Rep / PubMed:39537789
MethodsX-ray diffraction
Resolution2.612 - 3.078 Å
Structure data

PDB-8qv7:
Crystal structure of human TDO with alpha-methyl-L-tryptophan
Method: X-RAY DIFFRACTION / Resolution: 2.928 Å

PDB-8r5q:
Structure of apo TDO with a bound inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

PDB-8r5r:
Structure of apo TDO with a bound inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.078 Å

PDB-9ezj:
Apo human TDO in complex with a bound inhibitor (Cpd-4)
Method: X-RAY DIFFRACTION / Resolution: 2.612 Å

Chemicals

ChemComp-ZIQ:
alpha-methyl-L-tryptophan

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-Y5N:
3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline

PDB-1h8g:
C-terminal domain of the major autolysin (C-LytA) from Streptococcus pneumoniae

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Inhibitor / Apo / Heme / apo-TDO

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