9JDC
 
 | | Structure of chanoclavine synthase from Claviceps fusiformis in complex with prechanoclavine | | Descriptor: | (2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid, Catalase easC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, Z.W, Wang, T, Li, X, Shen, P.P, Huang, J.-W, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2024-08-31 | | Release date: | 2025-01-01 | | Last modified: | 2025-04-30 | | Method: | ELECTRON MICROSCOPY (2.33 Å) | | Cite: | Chanoclavine synthase operates by an NADPH-independent superoxide mechanism.
Nature, 640, 2025
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9C0Q
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9EW0
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-03 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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6Y77
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H326A | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DINUCLEAR COPPER ION, FORMIC ACID, ... | | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-02-28 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase.
Chem Sci, 12, 2021
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7TMF
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6Y72
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H178A | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-02-27 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase.
Chem Sci, 12, 2021
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6Y71
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H130A | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-02-27 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase.
Chem Sci, 12, 2021
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6H4W
 | | Crystal structure of human KDM4A in complex with compound 19d | | Descriptor: | 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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8GJ6
 | | LSD1-CoREST in complex with T16 | | Descriptor: | Lysine-specific histone demethylase 1A, POTASSIUM ION, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-03-15 | | Release date: | 2025-02-05 | | Last modified: | 2025-08-20 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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6H1I
 | | Crystal structure of human Pirin in complex with bisamide compound 2 | | Descriptor: | FE (III) ION, GLYCEROL, Pirin, ... | | Authors: | Ali, S, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-11 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Privileged Structures and Polypharmacology within and between Protein Families.
ACS Med Chem Lett, 9, 2018
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6H4X
 | | Crystal structure of human KDM4A in complex with compound 17b | | Descriptor: | 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6H4S
 | | Crystal structure of human KDM4A in complex with compound 16m | | Descriptor: | 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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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
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7X8H
 | | Crystal structure of AtHPPD-(+)-Usnic acid complex | | Descriptor: | (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-03-13 | | Release date: | 2022-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
J.Agric.Food Chem., 71, 2023
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7B7Q
 | | CooS-V with oxidized hybrid cluster | | Descriptor: | 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane, Carbon monoxide dehydrogenase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Jeoung, J.H, Dobbek, H. | | Deposit date: | 2020-12-11 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A Morphing [4Fe-3S-nO]-Cluster within a Carbon Monoxide Dehydrogenase Scaffold.
Angew.Chem.Int.Ed.Engl., 61, 2022
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6QU7
 | | Crystal structure of human DHODH in complex with BAY 2402234 | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Friberg, A, Gradl, S. | | Deposit date: | 2019-02-26 | | Release date: | 2019-06-05 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | The novel dihydroorotate dehydrogenase (DHODH) inhibitor BAY 2402234 triggers differentiation and is effective in the treatment of myeloid malignancies.
Leukemia, 33, 2019
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6H4P
 | | Crystal structure of human KDM4A in complex with compound 16a | | Descriptor: | 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6H4Y
 | | Crystal structure of human KDM4A in complex with compound 17e | | Descriptor: | 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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7TS8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenyl)ethynyl)pyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, 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 (2.3 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
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5DAB
 | | Crystal structure of FTO-IN115 | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase FTO, CHLORIDE ION, ... | | Authors: | Chai, J, Zhou, B, Liu, W, Han, Z, Niu, T. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of FTO-IN115
To Be Published
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7N6F
 | | Co-complex CYP46A1 with compound 3f | | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | | Authors: | Lane, W, Gay, S.C. | | Deposit date: | 2021-06-08 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Eur.J.Med.Chem., 240, 2022
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6HPS
 | | Near-infrared dual bioluminescence imaging in vivo using infra-luciferin | | Descriptor: | Luciferin 4-monooxygenase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate | | Authors: | Parkinson, G.N, Stowe, C, Anderson, J.C. | | Deposit date: | 2018-09-21 | | Release date: | 2019-10-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Near-infrared dual bioluminescence imaging in mouse models of cancer using infraluciferin.
Elife, 8, 2019
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8F2Z
 | | LSD1-CoREST in complex with AW2, short 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-([1,1'-biphenyl]-4-yl)-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: | 2022-11-09 | | Release date: | 2024-06-12 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8F30
 | | LSD1-CoREST in complex with AW2, 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-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-11-09 | | Release date: | 2024-06-12 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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4NOS
 | | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR | | Descriptor: | 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYLISOTHIOUREA, ... | | Authors: | Fischmann, T.O, Weber, P.C. | | Deposit date: | 1999-02-03 | | Release date: | 2000-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation.
Nat.Struct.Biol., 6, 1999
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