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TitleUnique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 1642-1659, Year 2020
Publish dateAug 9, 2019 (structure data deposition date)
AuthorsPeng, Y.H. / Liao, F.Y. / Tseng, C.T. / Kuppusamy, R. / Li, A.S. / Chen, C.H. / Fan, Y.S. / Wang, S.Y. / Wu, M.H. / Hsueh, C.C. ...Peng, Y.H. / Liao, F.Y. / Tseng, C.T. / Kuppusamy, R. / Li, A.S. / Chen, C.H. / Fan, Y.S. / Wang, S.Y. / Wu, M.H. / Hsueh, C.C. / Chang, J.Y. / Lee, L.C. / Shih, C. / Shia, K.S. / Yeh, T.K. / Hung, M.S. / Kuo, C.C. / Song, J.S. / Wu, S.Y. / Ueng, S.H.
External linksJ. Med. Chem. / PubMed:31961685
MethodsX-ray diffraction
Resolution2.249 - 3.02 Å
Structure data

PDB-6kof:
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47
Method: X-RAY DIFFRACTION / Resolution: 2.263 Å

PDB-6kps:
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36
Method: X-RAY DIFFRACTION / Resolution: 2.249 Å

PDB-6kw7:
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 3.02 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-DO9:
1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea

ChemComp-HOH:
WATER

ChemComp-DU6:
1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

ChemComp-DYC:
3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/INHIBITOR / tryptophan catabolism / heme / iron / metal binding / kynurenine / immunity / OXIDOREDUCTASE-INHIBITOR complex / OXIDOREDUCTASE

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