7OLO
 
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2b and glycerol | | 分子名称: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, BROMIDE ION, CHLORIDE ION, ... | | 著者 | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | 登録日 | 2021-05-20 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
|
|
7OLL
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2b and Tris | | 分子名称: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | | 著者 | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | 登録日 | 2021-05-20 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
|
|
7OLK
 | | Dioxygenase AsqJ in complex with 2b and Tris | | 分子名称: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | | 著者 | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | 登録日 | 2021-05-20 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
|
|
8A97
 | | ROOM TEMPERATURE CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) UNDER XENON PRESSURE (30 bar) | | 分子名称: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, D(-)-TARTARIC ACID, XENON | | 著者 | Bui, S, Prange, T, Steiner, R.A. | | 登録日 | 2022-06-27 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.897 Å) | | 主引用文献 | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Chem Sci, 14, 2023
|
|
8Z31
 | | Crystal Structure of HIF-PHD2 in complex with compound 1 | | 分子名称: | 2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid, CHLORIDE ION, Egl nine homolog 1, ... | | 著者 | Ito, S, Baba, D, Fukuda, T, Tanaka, N. | | 登録日 | 2024-04-14 | | 公開日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Discovery of DS44470011: An oral hypoxia-inducible factor prolyl hydroxylase inhibitor for the treatment of renal anemia.
Bioorg.Med.Chem.Lett., 108, 2024
|
|
6QU0
 | |
6YVW
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 | | 分子名称: | 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... | | 著者 | Chowdhury, R, Banerji, B, Schofield, C.J. | | 登録日 | 2020-04-28 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
|
|
6YW2
 | |
6YW3
 | |
7US8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2022-04-23 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
|
|
5L1P
 | |
8UFU
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine | | 分子名称: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2023-10-04 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
|
|
7TS6
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | 分子名称: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2022-01-31 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
|
|
7TS7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | | 分子名称: | 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2022-01-31 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
|
|
6WV5
 | | Human VKOR C43S mutant with vitamin K1 epoxide | | 分子名称: | (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione, Vitamin K epoxide reductase Cys43Ser mutant, termini restrained by green fluorescent protein | | 著者 | Liu, S, Sukumar, N, Li, W. | | 登録日 | 2020-05-05 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation.
Science, 371, 2021
|
|
7U9U
 | | Crystal structure of human D-amino acid oxidase in complex with inhibitor | | 分子名称: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | | 著者 | Skene, R.J, Bell, J.A. | | 登録日 | 2022-03-11 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform.
J.Med.Chem., 65, 2022
|
|
5M10
 | |
9C0R
 | |
5L1O
 | |
8UMQ
 | | LSD1-CoREST in complex with T18, 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-[(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 | 2023-10-18 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (3.26 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
|
|
8UL8
 | | LSD1-CoREST in complex with T15, short soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-10-16 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-08-20 | | 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
|
|
8ULB
 | | LSD1-CoREST in complex with T17, 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-[(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 | 2023-10-16 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (3.41 Å) | | 主引用文献 | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
|
|
8UL6
 | | LSD1-CoREST in complex with T16, 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)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-10-16 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-08-20 | | 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
|
|
8ULC
 | | LSD1-CoREST in complex with T15, long soaking | | 分子名称: | Lysine-specific histone demethylase 1A, REST corepressor 1, methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name) | | 著者 | Caroli, J, Mattevi, A. | | 登録日 | 2023-10-16 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-08-20 | | 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
|
|
8ULZ
 | |
