9GYB
 
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5G6Q
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl) quinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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9M3M
 | | Structure of FSP1 in complex with FSEN1 | | Descriptor: | 3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole, 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE, Ferroptosis suppressor protein 1, ... | | Authors: | Zhang, S.T, Jia, D. | | Deposit date: | 2025-03-03 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Cocrystal structure reveals the mechanism of FSP1 inhibition by FSEN1.
Proc.Natl.Acad.Sci.USA, 122, 2025
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8K0E
 | | Human collagen prolyl processing enzyme complex, P3H1/CRTAP heterodimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cartilage-associated protein, FE (III) ION, ... | | Authors: | Li, W, Peng, J, Yao, D, Rao, B, Xia, Y, Wang, Q, Li, S, Cao, M, Shen, Y, Ma, P, Liao, R, Qin, A, Zhao, J, Cao, Y. | | Deposit date: | 2023-07-08 | | Release date: | 2024-09-18 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | The structural basis for the collagen processing by human P3H1/CRTAP/PPIB ternary complex.
Nat Commun, 15, 2024
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5G6N
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2016-06-18 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Biochemistry, 55, 2016
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2R5V
 | | Hydroxymandelate Synthase Crystal Structure | | Descriptor: | (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid, COBALT (II) ION, PCZA361.1, ... | | Authors: | Brownlee, J.M, He, P, Moran, G.R, Harrison, D.H.T. | | Deposit date: | 2007-09-04 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Two roads diverged: the structure of hydroxymandelate synthase from Amycolatopsis orientalis in complex with 4-hydroxymandelate.
Biochemistry, 47, 2008
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7CUF
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5MHW
 | | The study of the X-ray induced enzymatic reduction of molecular oxygen to water for laccase from Steccherinum murashkinskyi.The fifth structure of the series with total exposition time 123 min. | | Descriptor: | CITRIC ACID, COPPER (II) ION, Laccase 2, ... | | Authors: | Polyakov, K.M, Gavryushov, S, Fedorova, T.V, Glazunova, O.A, Popov, A.N. | | Deposit date: | 2016-11-26 | | Release date: | 2017-05-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural study of the X-ray-induced enzymatic reduction of molecular oxygen to water by Steccherinum murashkinskyi laccase: insights into the reaction mechanism.
Acta Crystallogr D Struct Biol, 73, 2017
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8PL2
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 3. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PL4
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 5. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PL9
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 10. | | Descriptor: | 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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7CUG
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7CUC
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5H2Z
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5F39
 | | Crystal structure of human KDM4A in complex with compound 37 | | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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2QMY
 | | Quinone Reductase 2 in complex with adrenochrome | | Descriptor: | (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase, ... | | Authors: | Zhang, Z, Fu, Y, Buryanovskky, L. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Quinone Reductase 2 regulates Catecholamine oxidation
To be Published
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6RU9
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1K2T
 | | Structure of rat brain nNOS heme domain complexed with S-ethyl-N-phenyl-isothiourea | | Descriptor: | 2-ETHYL-1-PHENYL-ISOTHIOUREA, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Martasek, P, Masters, B.S.S, Poulos, T.L, Raman, C.S. | | Deposit date: | 2001-09-28 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of rat brain nNOS heme domain
To be Published
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9BKO
 | | DHODH in complex with Ligand 26 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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5BYS
 | | Semisynthetic [FeFe]-hydrogenase CpI with sulfur-dithiolato-bridged [2Fe] cofactor | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, Iron hydrogenase 1, ... | | Authors: | Esselborn, J, Muraki, N, Engelbrecht, V, Hofmann, E, Kurisu, G, Happe, T. | | Deposit date: | 2015-06-10 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | A structural view of synthetic cofactor integration into [FeFe]-hydrogenases.
Chem Sci, 7, 2016
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5CEH
 | | Structure of histone lysine demethylase KDM5A in complex with selective inhibitor | | Descriptor: | 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Vinogradova, M. | | Deposit date: | 2015-07-06 | | Release date: | 2016-05-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | An inhibitor of KDM5 demethylases reduces survival of drug-tolerant cancer cells.
Nat.Chem.Biol., 12, 2016
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1JQK
 | | Crystal structure of carbon monoxide dehydrogenase from Rhodospirillum rubrum | | Descriptor: | FE (II) ION, FE(3)-NI(1)-S(4) CLUSTER, IRON/SULFUR CLUSTER, ... | | Authors: | Drennan, C.L, Heo, J, Sintchak, M.D, Schreiter, E, Ludden, P.W. | | Deposit date: | 2001-08-07 | | Release date: | 2001-10-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Life on carbon monoxide: X-ray structure of Rhodospirillum rubrum Ni-Fe-S carbon monoxide dehydrogenase.
Proc.Natl.Acad.Sci.USA, 98, 2001
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7WSB
 | | The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B | | Descriptor: | 13-Oxofumitremorgin B, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | | Authors: | Wang, J, Wang, X.Y, Wang, Y.Y, Yan, W.P. | | Deposit date: | 2022-01-28 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues.
Jacs Au, 2, 2022
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6K0E
 | | The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen | | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-OXOGLUTARIC ACID, FE (III) ION, ... | | Authors: | Liao, H.J, Chan, N.L. | | Deposit date: | 2019-05-06 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen
J.Am.Chem.Soc., 2020
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9F5R
 | | Holo IDO with a bound inhibitor | | Descriptor: | (R)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol, DIMETHYL SULFOXIDE, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-30 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.694 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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