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Structure paper

TitleAzole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 2205-2227, Year 2021
Publish dateSep 24, 2020 (structure data deposition date)
AuthorsRohrig, U.F. / Majjigapu, S.R. / Reynaud, A. / Pojer, F. / Dilek, N. / Reichenbach, P. / Ascencao, K. / Irving, M. / Coukos, G. / Vogel, P. ...Rohrig, U.F. / Majjigapu, S.R. / Reynaud, A. / Pojer, F. / Dilek, N. / Reichenbach, P. / Ascencao, K. / Irving, M. / Coukos, G. / Vogel, P. / Michielin, O. / Zoete, V.
External linksJ. Med. Chem. / PubMed:33557523
MethodsX-ray diffraction
Resolution2.401 - 2.998 Å
Structure data

PDB-7ah4:
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363
Method: X-RAY DIFFRACTION / Resolution: 2.401 Å

PDB-7ah5:
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-7ah6:
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752
Method: X-RAY DIFFRACTION / Resolution: 2.998 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-RCN:
4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline

ChemComp-HOH:
WATER

ChemComp-RCQ:
4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline

ChemComp-RCW:
4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Dioxygenase / Heme-containing enzyme / Structure-based drug design / IDO1 inhibitor / Triazole / Small-molecule inhibitor

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