5LGU
 
 | | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34 | | 分子名称: | 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | 著者 | Mattevi, A, Ciossani, G. | | 登録日 | 2016-07-08 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
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5WBG
 | | Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz | | 分子名称: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, 5-cyclohexylpentan-1-ol, ... | | 著者 | Shah, M.B, Halpert, J.R. | | 登録日 | 2017-06-29 | | 公開日 | 2018-05-02 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog.
Int J Mol Sci, 19, 2018
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8FRQ
 | | LSD1-CoREST in complex with T14, long soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-01-08 | | 公開日 | 2024-08-07 | | 最終更新日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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1JA1
 | | CYPOR-Triple Mutant | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Hubbard, P.A, Shen, A.L, Paschke, R, Kasper, C.B, Kim, J.J. | | 登録日 | 2001-05-29 | | 公開日 | 2001-08-22 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | NADPH-cytochrome P450 oxidoreductase. Structural basis for hydride and electron transfer.
J.Biol.Chem., 276, 2001
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8FJ7
 | | LSD1-CoREST in complex with T108 and SNAG peptide | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2022-12-19 | | 公開日 | 2024-06-26 | | 最終更新日 | 2025-07-09 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8FJ4
 | | LSD1-CoREST in complex with T108, short soaking | | 分子名称: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2022-12-19 | | 公開日 | 2024-06-26 | | 最終更新日 | 2025-07-09 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8FRV
 | | LSD1-CoREST in complex with T17, short soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-01-09 | | 公開日 | 2024-08-07 | | 最終更新日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8FSK
 | | LSD1-CoREST in complex with T18, short soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-01-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (3.13 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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7O1P
 | | [FeFe]-hydrogenase maturase HydE from T. Maritima (C-ter stretch absent) | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CARBONATE ION, CHLORIDE ION, ... | | 著者 | Rohac, R, Martin, L, Liu, L, Basu, D, Tao, L, Britt, R.D, Rauchfuss, T, Nicolet, Y. | | 登録日 | 2021-03-30 | | 公開日 | 2021-05-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B.
J.Am.Chem.Soc., 143, 2021
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7O1S
 | | Complex-B bound [FeFe]-hydrogenase maturase HydE fromT. Maritima (Wild-type protein) | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CARBON MONOXIDE, CYANIDE ION, ... | | 著者 | Rohac, R, Martin, L, Liu, L, Basu, D, Tao, L, Britt, R.D, Rauchfuss, T, Nicolet, Y. | | 登録日 | 2021-03-30 | | 公開日 | 2021-05-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B.
J.Am.Chem.Soc., 143, 2021
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7O1T
 | | Fe(CO)2CNCl species bound [HydE from T. Maritima | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CARBON MONOXIDE, CHLORIDE ION, ... | | 著者 | Rohac, R, Martin, L, Liu, L, Basu, D, Tao, L, Britt, R.D, Rauchfuss, T, Nicolet, Y. | | 登録日 | 2021-03-30 | | 公開日 | 2021-05-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B.
J.Am.Chem.Soc., 143, 2021
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4USR
 | | Structure of flavin-containing monooxygenase from Pseudomonas stutzeri NF13 | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, MONOOXYGENASE | | 著者 | Jensen, C.N, Ali, S.T, Allen, M.J, Grogan, G. | | 登録日 | 2014-07-11 | | 公開日 | 2014-10-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Exploring Nicotinamide Cofactor Promiscuity in Nad(P)H-Dependent Flavin Containing Monooxygenases (Fmos) Using Natural Variation within the Phosphate Binding Loop. Structure and Activity of Fmos from Cellvibrio Sp. Br and Pseudomonas Stutzeri NF13
J.Mol.Catal., 109, 2014
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1JFB
 | | X-ray structure of nitric oxide reductase (cytochrome P450nor) in the ferric resting state at atomic resolution | | 分子名称: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, nitric-oxide reductase cytochrome P450 55A1 | | 著者 | Shimizu, H, Adachi, S, Park, S.Y, Shiro, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2001-06-20 | | 公開日 | 2001-12-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | X-ray structure of nitric oxide reductase (cytochrome P450nor) at atomic resolution.
Acta Crystallogr.,Sect.D, 58, 2002
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8FQJ
 | | LSD1-CoREST in complex with T14, short soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-01-06 | | 公開日 | 2024-06-26 | | 最終更新日 | 2025-07-09 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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7L5I
 | | Crystal Structure of Haemophilus influenzae MtsZ at pH 7.0 | | 分子名称: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | 著者 | Struwe, M.A, Luo, Z, Kappler, U, Kobe, B. | | 登録日 | 2020-12-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.733 Å) | | 主引用文献 | Active site architecture reveals coordination sphere flexibility and specificity determinants in a group of closely related molybdoenzymes.
J.Biol.Chem., 296, 2021
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7O26
 | | Complex-B bound [FeFe]-hydrogenase maturase HydE fromT. Maritima (5'dA + Methionine) | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5'-DEOXYADENOSINE, CARBON MONOXIDE, ... | | 著者 | Rohac, R, Martin, L, Liu, L, Basu, D, Tao, L, Britt, R.D, Rauchfuss, T, Nicolet, Y. | | 登録日 | 2021-03-30 | | 公開日 | 2021-05-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal Structure of the [FeFe]-Hydrogenase Maturase HydE Bound to Complex-B.
J.Am.Chem.Soc., 143, 2021
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6PN8
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(oxazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-02 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.838 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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4WD4
 | | Crystal structure of human HO1 H25R | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Caaveiro, J.M.M, Morante, K, Sigala, P, Tsumoto, K. | | 登録日 | 2014-09-06 | | 公開日 | 2015-09-09 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | In-Cell Enzymology To Probe His-Heme Ligation in Heme Oxygenase Catalysis
Biochemistry, 55, 2016
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4UYM
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5LWW
 | | Crystal structure of a laccase-like multicopper oxidase McoG from Aspergillus niger bound to zinc | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | 著者 | Ferraroni, M, Briganti, F, Tamayo-Ramos, J.A, van Berkel, W.J.H, Westphal, A.H. | | 登録日 | 2016-09-19 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Structure and function of Aspergillus niger laccase McoG
Biocatalysis, 2017
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7KYK
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate) | | 分子名称: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | 著者 | Deng, X, Phillips, M, Tomchick, D. | | 登録日 | 2020-12-08 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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6PP3
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8BOP
 | | LSD1-CoREST in complex with AW4, long soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2022-11-15 | | 公開日 | 2024-06-05 | | 最終更新日 | 2025-06-18 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8BOX
 | | LSD1-CoREST in complex with AW4 and SNAG peptide | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2022-11-15 | | 公開日 | 2024-06-05 | | 最終更新日 | 2025-06-18 | | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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7LAE
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | 著者 | Khan, J.A. | | 登録日 | 2021-01-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.97 Å) | | 主引用文献 | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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