PDB: 243531 resultsInfo pagesStatus searchChemie searchBIRD

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7OLO	Dioxygenase AsqJ mutant (V72I) in complex with 2b and glycerol Descriptor: (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, BROMIDE ION, CHLORIDE ION, ... Authors: Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. Deposit date: 2021-05-20 Release date: 2022-06-01 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2 Å) Cite: 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 Descriptor: (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... Authors: Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. Deposit date: 2021-05-20 Release date: 2022-06-01 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.9 Å) Cite: 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 Descriptor: (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... Authors: Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. Deposit date: 2021-05-20 Release date: 2022-06-01 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.7 Å) Cite: 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) Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, D(-)-TARTARIC ACID, XENON Authors: Bui, S, Prange, T, Steiner, R.A. Deposit date: 2022-06-27 Release date: 2023-07-05 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.897 Å) Cite: 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 Descriptor: 2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid, CHLORIDE ION, Egl nine homolog 1, ... Authors: Ito, S, Baba, D, Fukuda, T, Tanaka, N. Deposit date: 2024-04-14 Release date: 2025-02-26 Method: X-RAY DIFFRACTION (1.81 Å) Cite: Discovery of DS44470011: An oral hypoxia-inducible factor prolyl hydroxylase inhibitor for the treatment of renal anemia. Bioorg.Med.Chem.Lett., 108, 2024
6QU0	Structure of azoreductase from Bacillus sp. A01 Descriptor: FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase, GLYCEROL, ... Authors: Savino, S, Fraaije, M.W. Deposit date: 2019-02-26 Release date: 2020-02-05 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Mechanistic and Crystallographic Studies of Azoreductase AzoA fromBacillus wakoensisA01. Acs Chem.Biol., 15, 2020
6YVW	HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 Descriptor: 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... Authors: Chowdhury, R, Banerji, B, Schofield, C.J. Deposit date: 2020-04-28 Release date: 2020-12-30 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep, 10, 2020
6YW2	HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic FG2216 and RaPID-derived cyclic peptide 3C (14-mer) Descriptor: Egl nine homolog 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ... Authors: Chowdhury, R, Schofield, C.J. Deposit date: 2020-04-29 Release date: 2020-12-30 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.14 Å) Cite: Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep, 10, 2020
6YW3	HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) in complex with N-Oxalyl Glycine (NOG), HIF-1ALPHA CODD (556-574) and a RaPID-derived cyclic peptide 3C (14-mer) Descriptor: Egl nine homolog 1, GLYCEROL, Hypoxia-inducible factor 1-alpha, ... Authors: Chowdhury, R, Schofield, C.J. Deposit date: 2020-04-29 Release date: 2020-12-30 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.279 Å) Cite: Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2. Sci Rep, 10, 2020
7US8	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2022-04-23 Release date: 2022-07-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.82 Å) Cite: 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	X-ray Structure of Cytochrome P450 PntM with Pentalenolactone Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone Authors: Duan, L, Jogl, G, Cane, D.E. Deposit date: 2016-07-29 Release date: 2016-09-14 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.28 Å) Cite: The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc., 138, 2016
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 Descriptor: (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, ... Authors: Li, H, Poulos, T.L. Deposit date: 2023-10-04 Release date: 2024-03-13 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.05 Å) Cite: 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 Descriptor: 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2022-01-31 Release date: 2022-07-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: 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 Descriptor: 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2022-01-31 Release date: 2022-07-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.9 Å) Cite: 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 Descriptor: (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 Authors: Liu, S, Sukumar, N, Li, W. Deposit date: 2020-05-05 Release date: 2020-11-11 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.8 Å) Cite: 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 Descriptor: (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, ... Authors: Skene, R.J, Bell, J.A. Deposit date: 2022-03-11 Release date: 2022-06-08 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
5M10	Crystal structure of cyclohexanone monooxygenase from Thermocrispum municipale in the oxidised state with a bound nicotinamide. Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclohexanone Monooxygenase from Thermocrispum municipale, FLAVIN-ADENINE DINUCLEOTIDE, ... Authors: Gomez-Castellanos, J.R, Mattevi, A. Deposit date: 2016-10-06 Release date: 2016-12-07 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.22 Å) Cite: Characterization and Crystal Structure of a Robust Cyclohexanone Monooxygenase. Angew. Chem. Int. Ed. Engl., 55, 2016
9C0R	Carbon monoxide dehydrogenase (CODH) from Methanosarcina thermophila, specimen prepared on chameleon plunger Descriptor: Acetyl-CoA decarbonylase/synthase complex subunit alpha 2, Acetyl-CoA decarbonylase/synthase complex subunit epsilon 2, Fe(3)-Ni(1)-S(4) cluster, ... Authors: Biester, A, Drennan, C.L. Deposit date: 2024-05-27 Release date: 2024-10-16 Method: ELECTRON MICROSCOPY (2.8 Å) Cite: Capturing a methanogenic carbon monoxide dehydrogenase/acetyl-CoA synthase complex via cryogenic electron microscopy. Proc.Natl.Acad.Sci.USA, 121, 2024
5L1O	X-ray Structure of Cytochrome P450 PntM with Pentalenolactone F Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone F Authors: Duan, L, Jogl, G, Cane, D.E. Deposit date: 2016-07-29 Release date: 2016-09-14 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.03 Å) Cite: The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc., 138, 2016
8UMQ	LSD1-CoREST in complex with T18, long soaking Descriptor: 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) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-18 Release date: 2025-02-05 Last modified: 2025-08-20 Method: X-RAY DIFFRACTION (3.26 Å) Cite: 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 Descriptor: 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) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-16 Release date: 2025-02-05 Last modified: 2025-08-20 Method: X-RAY DIFFRACTION (2.82 Å) Cite: 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 Descriptor: 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) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-16 Release date: 2025-02-05 Last modified: 2025-08-20 Method: X-RAY DIFFRACTION (3.41 Å) Cite: 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 Descriptor: 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) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-16 Release date: 2025-02-05 Last modified: 2025-08-20 Method: X-RAY DIFFRACTION (2.74 Å) Cite: 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 Descriptor: 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) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-16 Release date: 2025-02-05 Last modified: 2025-08-20 Method: X-RAY DIFFRACTION (2.82 Å) Cite: Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance. Nat Commun, 16, 2025
8ULZ	LSD1-CoREST in complex with T18 and SNAG peptide Descriptor: Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... Authors: Caroli, J, Mattevi, A. Deposit date: 2023-10-17 Release date: 2025-08-27 Method: X-RAY DIFFRACTION (3.32 Å) Cite: Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To Be Published

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