2ZD1
 
 | | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-11-16 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3CZY
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1Y4K
 | | Lipoxygenase-1 (Soybean) at 100K, N694G Mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FE (II) ION, ... | | Authors: | Chruszcz, M, Segraves, E, Holman, T.R, Minor, W. | | Deposit date: | 2004-12-01 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Kinetic, spectroscopic, and structural investigations of the soybean lipoxygenase-1 first-coordination sphere mutant, Asn694Gly.
Biochemistry, 45, 2006
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4UB6
 | | Native structure of photosystem II (dataset-1) by a femtosecond X-ray laser | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Akita, F, Hirata, K, Ueno, G, Murakami, H, Nakajima, Y, Shimizu, T, Yamashita, K, Yamamoto, M, Ago, H, Shen, J.R. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Native structure of photosystem II at 1.95 angstrom resolution viewed by femtosecond X-ray pulses.
Nature, 517, 2015
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9NNI
 | | Crystal structure of CYP46A1 with cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone (compound 2b) | | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yano, J, Skene, R.J. | | Deposit date: | 2025-03-05 | | Release date: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of a novel series of cholesterol 24-hydroxylase (CH24H) inhibitors bearing 1,3-oxazole as a heme-iron binding group.
Bioorg.Med.Chem., 128, 2025
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9NNO
 | | Crystal structure of CYP46A1 with N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide (compound 4l) | | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide, ... | | Authors: | Yano, J, Skene, R.J. | | Deposit date: | 2025-03-05 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and identification of brain-penetrant, potent, and selective 1,3-oxazole-based cholesterol 24-hydroxylase (CH24H) inhibitors.
Bioorg.Med.Chem., 124, 2025
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9NNJ
 | | Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide (compound 2) | | Descriptor: | 1,2-ETHANEDIOL, 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide, Cholesterol 24-hydroxylase, ... | | Authors: | Yano, J, Skene, R.J. | | Deposit date: | 2025-03-05 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Design and identification of brain-penetrant, potent, and selective 1,3-oxazole-based cholesterol 24-hydroxylase (CH24H) inhibitors.
Bioorg.Med.Chem., 124, 2025
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7NNX
 | | E. coli NfsA with 1,4-benzoquinone | | Descriptor: | 1,2-ETHANEDIOL, 1,4-benzoquinone, CHLORIDE ION, ... | | Authors: | Day, M.D, Jarrom, D, Hyde, E.I, White, S.A. | | Deposit date: | 2021-02-25 | | Release date: | 2021-07-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structures of E. coli NfsA bound to the antibiotic nitrofurantoin; to 1,4-benzoquinone and to FMN.
Biochem.J., 478, 2021
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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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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: | 2024-11-06 | | 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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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: | 2024-10-23 | | 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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2WSD
 | | Proximal mutations at the type 1 Cu site of CotA-laccase: I494A mutant | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, OXYGEN MOLECULE, ... | | Authors: | Silva, C.S, Durao, P, Chen, Z, Soares, C.M, Pereira, M.M, Todorovic, S, Hildebrandt, P, Martins, L.O, Lindley, P.F, Bento, I. | | Deposit date: | 2009-09-04 | | Release date: | 2010-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Proximal Mutations at the Type 1 Copper Site of Cota Laccase: Spectroscopic, Redox, Kinetic and Structural Characterization of I494A and L386A Mutants.
Biochem.J., 412, 2008
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3TGM
 | | X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(1H-imidazol-1-yl)-4,4-diphenyl-2 butanone | | Descriptor: | 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one, HEXANE-1,6-DIOL, Heme oxygenase 1, ... | | Authors: | Rahman, M.N, Jia, Z. | | Deposit date: | 2011-08-17 | | Release date: | 2012-02-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A novel, "double-clamp" binding mode for human heme oxygenase-1 inhibition.
Plos One, 7, 2012
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3OUH
 | | PHD2-R127 with JNJ41536014 | | Descriptor: | 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid, Egl nine homolog 1, FE (II) ION, ... | | Authors: | Kim, H, Clark, R. | | Deposit date: | 2010-09-14 | | Release date: | 2010-12-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
ACS Med Chem Lett, 1, 2010
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5V18
 | | Structure of PHD2 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | | Descriptor: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 1, FE (II) ION, ... | | Authors: | Skene, R.J. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.
J. Med. Chem., 60, 2017
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3NKT
 | | Crystal Structure of Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans Adducts with naphthoate | | Descriptor: | 1-hydroxynaphthalene-2-carboxylic acid, FE (II) ION, GLYCEROL, ... | | Authors: | Ferraroni, M, Briganti, F, Matera, I. | | Deposit date: | 2010-06-21 | | Release date: | 2011-07-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of salicylate 1,2-dioxygenase-substrates adducts: A step towards the comprehension of the structural basis for substrate selection in class III ring cleaving dioxygenases.
J.Struct.Biol., 177, 2012
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5V1B
 | | Structure of PHD1 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | | Descriptor: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 2, FE (III) ION, ... | | Authors: | Skene, R.J. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.
J. Med. Chem., 60, 2017
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4HKV
 | | Naphthalene 1,2-Dioxygenase bound to benzamide | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDE, FE (III) ION, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-15 | | Release date: | 2013-10-30 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM0
 | | Naphthalene 1,2-Dioxygenase bound to indole-3-acetate | | Descriptor: | 1,2-ETHANEDIOL, 1H-INDOL-3-YLACETIC ACID, FE (III) ION, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM7
 | | Naphthalene 1,2-Dioxygenase bound to styrene | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM3
 | | Naphthalene 1,2-Dioxygenase bound to ethylbenzene | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM5
 | | Naphthalene 1,2-Dioxygenase bound to indene | | Descriptor: | 1,2-ETHANEDIOL, 2,3-dihydro-1H-indene, FE (III) ION, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM6
 | | Naphthalene 1,2-Dioxygenase bound to phenetole | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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4HM4
 | | Naphthalene 1,2-Dioxygenase bound to indan | | Descriptor: | 1,2-ETHANEDIOL, 2,3-dihydro-1H-indene, FE (III) ION, ... | | Authors: | Ferraro, D.J, Ramaswamy, S. | | Deposit date: | 2012-10-17 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | One enzyme, many reactions: structural basis for the various reactions catalyzed by naphthalene 1,2-dioxygenase.
Iucrj, 4, 2017
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