6I33
 
 | | Crystal structure of human glycine decarboxylase (P-protein) | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, Glycine dehydrogenase (decarboxylating), ... | | Authors: | Van Laer, B, Kapp, U, Leonard, G, Mueller-Dieckmann, C. | | Deposit date: | 2018-11-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights in human glycine decarboxylase and comparison with the Neanderthal variant
To Be Published
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7TSI
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | 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 (2.1 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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7TSH
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | 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 (2.145 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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6DB2
 | | X-ray crystal structure of VioC bound to vanadyl ion, L-homoarginine, and succinate | | Descriptor: | 1,2-ETHANEDIOL, Alpha-ketoglutarate-dependent L-arginine hydroxylase, L-HOMOARGININE, ... | | Authors: | Dunham, N.P, Mitchell, A.J, Boal, A.K. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms for C-C Desaturation by Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenases: Importance of alpha-Heteroatom Assistance.
J. Am. Chem. Soc., 140, 2018
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8PL5
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 6. | | Descriptor: | 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone, 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: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 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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7UJV
 | | Structure of PHD2 in complex with HIF2a-CODD | | Descriptor: | Egl nine homolog 1, Endothelial PAS domain-containing protein 1, FE (III) ION, ... | | Authors: | Ferens, F.G, Tarade, D, Lee, J.E, Ohh, M. | | Deposit date: | 2022-03-31 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Deficiency in PHD2-mediated hydroxylation of HIF2 alpha underlies Pacak-Zhuang syndrome.
Commun Biol, 7, 2024
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8JF5
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440 | | Descriptor: | 4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Fukushima, H, Machida, T, Yamashita, S, Suzuki, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | TAS1440, a histone H3 competitive LSD1 inhibitor, activates both TGF-beta and notch signaling pathways via INSM1 dissociation in neuroendocrine small cell lung cancer
To Be Published
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5A7N
 | | Crystal structure of human JMJD2A in complex with compound 43 | | Descriptor: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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9R3K
 | | Crystal structure of human MAO B in complex with ((E)-3-(3-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (4b) | | Descriptor: | (~{E})-3-[3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Marchese, S, Binda, C. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design, synthesis, and biological evaluation of chalcone derivatives as selective Monoamine Oxidase-B inhibitors with potential neuroprotective effects.
Eur.J.Med.Chem., 298, 2025
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8GN0
 | | Crystal structure of DCBQ-bound photosystem II complex | | Descriptor: | (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Kamada, S, Nakajima, Y, Shen, J.-R. | | Deposit date: | 2022-08-22 | | Release date: | 2023-07-05 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
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8GN2
 | | Crystal structure of PPBQ-bound photosystem II complex | | Descriptor: | (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Kamada, S, Nakajima, Y, Shen, J.-R. | | Deposit date: | 2022-08-22 | | Release date: | 2023-07-05 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
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7TSG
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, ... | | 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 (1.85 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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8GN1
 | | Crystal structure of DBBQ-bound photosystem II complex | | Descriptor: | (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Kamada, S, Nakajima, Y, Shen, J.-R. | | Deposit date: | 2022-08-22 | | Release date: | 2023-07-05 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
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2YOY
 | | Bacillus amyloliquefaciens CBM33 in complex with Cu(I) reduced using ascorbate | | Descriptor: | 1,2-ETHANEDIOL, COPPER (I) ION, RBAM17540 | | Authors: | Hemsworth, G.R, Taylor, E.J, Kim, R.Q, Lewis, S.J, Turkenburg, J.P, Davies, G.J, Walton, P.H. | | Deposit date: | 2012-10-29 | | Release date: | 2013-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Copper Active Site of Cbm33 Polysaccharide Oxygenases.
J.Am.Chem.Soc., 135, 2013
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8OFK
 | | Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21) | | Descriptor: | 1,2-ETHANEDIOL, 8-AZAXANTHINE, CHLORIDE ION, ... | | Authors: | Di Palma, M, Chegkazi, M, Bui, S, Mori, G, Percudani, R, Steiner, R.A. | | Deposit date: | 2023-03-15 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.713 Å) | | Cite: | Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism.
Mol.Biol.Evol., 40, 2023
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6H0Z
 | | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR067 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | | Deposit date: | 2018-07-10 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR067
To be published
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8OIW
 | | Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group P 21 21 21) | | Descriptor: | 1,2-ETHANEDIOL, 8-AZAXANTHINE, CHLORIDE ION, ... | | Authors: | Di Palma, M, Chegkazi, M, Bui, S, Mori, G, Percudani, R, Steiner, R.A. | | Deposit date: | 2023-03-23 | | Release date: | 2024-01-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism.
Mol.Biol.Evol., 40, 2023
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6VI7
 | | Probing extradiol dioxygenase mechanism in NAD(+) biosynthesis by viewing reaction cycle intermediates - a substrate bidentately bound structure | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-HYDROXYANTHRANILIC ACID, 3-hydroxyanthranilate 3,4-dioxygenase, ... | | Authors: | Wang, Y, Liu, F, Yang, Y, Liu, A. | | Deposit date: | 2020-01-12 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.617 Å) | | Cite: | Observing 3-hydroxyanthranilate-3,4-dioxygenase in action through a crystalline lens.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1AU0
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR | | Descriptor: | 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-09-09 | | Release date: | 1998-10-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
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1AU2
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR | | Descriptor: | 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-09-10 | | Release date: | 1998-10-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
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1BGO
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | | Deposit date: | 1998-05-29 | | Release date: | 1999-06-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K
J.Am.Chem.Soc., 120, 1998
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5LMM
 | | Structure of E coli Hydrogenase Hyd-1 mutant E28Q | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, ... | | Authors: | Carr, S.B, Phillips, S.E.V, Evans, R.M, Brooke, E.J, Armstrong, F.A. | | Deposit date: | 2016-08-01 | | Release date: | 2017-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Kinetic consequences of re-engineering the outer shell "canopy" above the active site of a [NiFe]-hydrogenase.
To Be Published
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8CJM
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-07-047 | | Descriptor: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2023-02-13 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 66, 2023
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8CJI
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-07-052 | | Descriptor: | FE (III) ION, Tryptophan 5-hydroxylase 1, methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2023-02-13 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 66, 2023
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8CJJ
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-057 | | Descriptor: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2023-02-13 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66415656 Å) | | Cite: | Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 66, 2023
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