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TitleDiscovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 11302-11329, Year 2021
Publish dateNov 25, 2020 (structure data deposition date)
AuthorsHamilton, M.M. / Mseeh, F. / McAfoos, T.J. / Leonard, P.G. / Reyna, N.J. / Harris, A.L. / Xu, A. / Han, M. / Soth, M.J. / Czako, B. ...Hamilton, M.M. / Mseeh, F. / McAfoos, T.J. / Leonard, P.G. / Reyna, N.J. / Harris, A.L. / Xu, A. / Han, M. / Soth, M.J. / Czako, B. / Theroff, J.P. / Mandal, P.K. / Burke, J.P. / Virgin-Downey, B. / Petrocchi, A. / Pfaffinger, D. / Rogers, N.E. / Parker, C.A. / Yu, S.S. / Jiang, Y. / Krapp, S. / Lammens, A. / Trevitt, G. / Tremblay, M.R. / Mikule, K. / Wilcoxen, K. / Cross, J.B. / Jones, P. / Marszalek, J.R. / Lewis, R.T.
External linksJ. Med. Chem. / PubMed:34292726
MethodsX-ray diffraction
Resolution2.58 - 3.1 Å
Structure data

PDB-7b1o:
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-7m63:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

PDB-7m7d:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-SLW:
4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

ChemComp-HOH:
WATER

ChemComp-YRP:
(2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide

ChemComp-YRM:
(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

Source
  • homo sapiens (human)
KeywordsIMMUNOSUPPRESSANT / Enzyme / HYDROLASE/HYDROLASE INHIBITOR / IDO1 / Inhibitor / Complex / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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