6X5Y
 
 | | IDO1 in complex with compound 4 | | Descriptor: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A. | | Deposit date: | 2020-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
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6R63
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0358 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2019-03-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1).
J.Med.Chem., 62, 2019
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7NGE
 | | Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the closed conformation | | Descriptor: | CHLORIDE ION, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Mirgaux, M, Wouters, J. | | Deposit date: | 2021-02-09 | | Release date: | 2021-12-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site.
Int J Tryptophan Res, 14, 2021
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5EK3
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | | Descriptor: | (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Peng, Y.H, Wu, J.S, Wu, S.Y. | | Deposit date: | 2015-11-03 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
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5EK4
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | | Descriptor: | (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wu, S.Y, Peng, Y.H, Wu, J.S. | | Deposit date: | 2015-11-03 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
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5EK2
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | | Descriptor: | 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Peng, Y.H, Wu, J.S, Wu, S.Y. | | Deposit date: | 2015-11-03 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
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5ETW
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | | Descriptor: | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wu, S.Y, Peng, Y.H, Wu, J.S. | | Deposit date: | 2015-11-18 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1.
J.Med.Chem., 59, 2016
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5WMW
 | | Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | | Descriptor: | CYANIDE ION, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lewis-Ballester, A, Yeh, S.R, Pham, K.N, Batabyal, D, Karkashon, S, Bonanno, J.B, Poulos, T.L. | | Deposit date: | 2017-07-31 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Structural insights into substrate and inhibitor binding sites in human indoleamine 2,3-dioxygenase 1.
Nat Commun, 8, 2017
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7A62
 | | Structure of human indoleamine-2,3-dioxygenase 1 (hIDO1) with a complete JK loop | | Descriptor: | CHLORIDE ION, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Mirgaux, M, Wouters, J. | | Deposit date: | 2020-08-24 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43796444 Å) | | Cite: | Influence of the presence of the heme cofactor on the JK-loop structure in indoleamine 2,3-dioxygenase 1.
Acta Crystallogr D Struct Biol, 76, 2020
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5XE1
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with INCB14943 | | Descriptor: | 4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xu, J, Wu, U, Liu, J. | | Deposit date: | 2017-03-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943
Biochem. Biophys. Res. Commun., 487, 2017
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6KOF
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47 | | Descriptor: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Peng, Y.H, Wu, S.Y. | | Deposit date: | 2019-08-09 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.263 Å) | | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
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6KW7
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12 | | Descriptor: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Peng, Y.H, Wu, S.Y. | | Deposit date: | 2019-09-06 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
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6KPS
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36 | | Descriptor: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Peng, Y.H, Wu, S.Y. | | Deposit date: | 2019-08-16 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
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7AH4
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH6
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 | | Descriptor: | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH5
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706 | | Descriptor: | 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7B1O
 | | Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22 | | Descriptor: | 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M. | | Deposit date: | 2020-11-25 | | Release date: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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6MQ6
 | | Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1 | | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Pham, K.N, Yeh, S.R. | | Deposit date: | 2018-10-09 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Mapping the Binding Trajectory of a Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1.
J. Am. Chem. Soc., 140, 2018
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6O3I
 | | Crystal Structure of Human IDO1 bound to navoximod (NLG-919) | | Descriptor: | Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol | | Authors: | Harris, S.F, Oh, A. | | Deposit date: | 2019-02-26 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-07 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1.
J.Med.Chem., 62, 2019
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6AZV
 | | IDO1/BMS-978587 crystal structure | | Descriptor: | (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lewis, H.A. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.755 Å) | | Cite: | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6AZU
 | | Holo IDO1 crystal structure | | Descriptor: | Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Lewis, H.A, Yan, C. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.822 Å) | | Cite: | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6AZW
 | | IDO1/FXB-001116 crystal structure | | Descriptor: | (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lewis, H.A, Lammens, A, Steinbacher, S. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5WHR
 | | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | | Deposit date: | 2017-07-18 | | Release date: | 2017-12-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
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5WMV
 | | Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | | Descriptor: | 2-(1H-indol-3-yl)ethanol, CYANIDE ION, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Lewis-Ballester, A, Yeh, S.R, Pham, K.N, Batabyal, D, Karkashon, S, Bonanno, J.B, Poulos, T.L. | | Deposit date: | 2017-07-31 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insights into substrate and inhibitor binding sites in human indoleamine 2,3-dioxygenase 1.
Nat Commun, 8, 2017
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5WMX
 | | Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | | Descriptor: | 2-(1H-indol-3-yl)ethanol, CYANIDE ION, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Lewis-Ballester, A, Yeh, S.R, Pham, K.N, Batabyal, D, Karkashon, S, Bonanno, J.B, Poulos, T.M. | | Deposit date: | 2017-07-31 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structural insights into substrate and inhibitor binding sites in human indoleamine 2,3-dioxygenase 1.
Nat Commun, 8, 2017
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