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TitleImportant Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 282-293, Year 2016
Publish dateNov 3, 2015 (structure data deposition date)
AuthorsPeng, Y.H. / Ueng, S.H. / Tseng, C.T. / Hung, M.S. / Song, J.S. / Wu, J.S. / Liao, F.Y. / Fan, Y.S. / Wu, M.H. / Hsiao, W.C. ...Peng, Y.H. / Ueng, S.H. / Tseng, C.T. / Hung, M.S. / Song, J.S. / Wu, J.S. / Liao, F.Y. / Fan, Y.S. / Wu, M.H. / Hsiao, W.C. / Hsueh, C.C. / Lin, S.Y. / Cheng, C.Y. / Tu, C.H. / Lee, L.C. / Cheng, M.F. / Shia, K.S. / Shih, C. / Wu, S.Y.
External linksJ. Med. Chem. / PubMed:26642377
MethodsX-ray diffraction
Resolution2.209 - 2.7 Å
Structure data

PDB-5ek2:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-5ek3:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Method: X-RAY DIFFRACTION / Resolution: 2.209 Å

PDB-5ek4:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Method: X-RAY DIFFRACTION / Resolution: 2.64 Å

PDB-5etw:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-5PJ:
1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone

ChemComp-HOH:
WATER

ChemComp-5PK:
(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

ChemComp-5PF:
(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

ChemComp-XNL:
(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / IDO1

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