2CIZ
 
 | | chloroperoxidase complexed with acetate | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuhnel, K, Blankenfeldt, W, Terner, J, Schlichting, I. | | Deposit date: | 2006-03-26 | | Release date: | 2006-06-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate.
J.Biol.Chem., 281, 2006
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2NVC
 | | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3) | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-11-12 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
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2CIX
 | | chloroperoxidase complexed with cyclopentanedione | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuhnel, K, Blankenfeldt, W, Terner, J, Schlichting, I. | | Deposit date: | 2006-03-26 | | Release date: | 2006-06-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate.
J.Biol.Chem., 281, 2006
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2NVD
 | | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2) | | Descriptor: | 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-11-12 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
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1VEW
 | | MANGANESE SUPEROXIDE DISMUTASE FROM ESCHERICHIA COLI | | Descriptor: | HYDROXIDE ION, MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Baker, H.M, Whittaker, M.M, Whittaker, J.W, Jameson, G.B, Baker, E.N. | | Deposit date: | 1998-01-20 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of Escherichia coli manganese superoxide dismutase at 2.1-angstrom resolution.
J.Biol.Inorg.Chem., 3, 1998
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5LHH
 | | Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide | | Descriptor: | 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Cecatiello, V, Pasqualato, S. | | Deposit date: | 2016-07-11 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | 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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8XG8
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8XG7
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9HJW
 | | Crystal structure of flavin-dependent monooxygenase Tet(X4) in complex with tegaserod | | Descriptor: | 1-[(~{E})-(5-methoxy-1~{H}-indol-3-yl)methylideneamino]-3-pentyl-guanidine, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Flavin-dependent monooxygenase, ... | | Authors: | Smith, H.G, Beech, M.J, Allen, M.D, Farley, A.J.M, Schofield, C.J. | | Deposit date: | 2024-12-02 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Binding assays enable discovery of Tet(X) inhibitors that combat tetracycline destructase resistance.
Chem Sci, 16, 2025
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6CID
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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8XG9
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8XLW
 | | Crystal structure of AtHPPD+BBC-OH complex | | Descriptor: | (1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2023-12-26 | | Release date: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal structure of AtHPPD+BBC-OH complex
To Be Published
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8XR0
 | | Crystal structure of AtHPPD-YH21618 complex | | Descriptor: | 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2024-01-05 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Crystal structure of AtHPPD-YH21618 complex
To Be Published
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8XUG
 | | Crystal structure of AtHPPD-YH21831 complex | | Descriptor: | 1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2024-01-12 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Crystal structure of AtHPPD-YH21831 complex
To Be Published
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8YM7
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with JH-45 | | Descriptor: | 4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Zhiyan, D, Danyan, C, Hong, J, Tongchao, L, Bing, X. | | Deposit date: | 2024-03-08 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel LSD1 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease
To Be Published
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8XII
 | | Crystal structure of AtHPPD-YH23011 complex | | Descriptor: | 1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2023-12-19 | | Release date: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.596 Å) | | Cite: | Crystal structure of AtHPPD-YH23011 complex
To Be Published
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8XIN
 | | Crystal structure of AtHPPD-YH23023 complex | | Descriptor: | 1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2023-12-19 | | Release date: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.694 Å) | | Cite: | Crystal structure of AtHPPD-YH23023 complex
To Be Published
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6CIF
 | | Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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6CIC
 | | Structure of the human nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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6CIE
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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7VO8
 | | Structure of AtHPPD complexed with LSY-1 | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide | | Authors: | Yang, G.-F, Dong, J. | | Deposit date: | 2021-10-12 | | Release date: | 2022-09-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | In vivo diagnostics of abiotic plant stress responses via in situ real-time fluorescence imaging
Plant Physiol., 190, 2022
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4UG6
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine), CHLORIDE ION, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2015-03-22 | | Release date: | 2015-06-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Biochemistry, 54, 2015
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4UGI
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)-N1,N2- dimethylethane-1,2-diamine | | Descriptor: | CHLORIDE ION, GLYCEROL, IMIDAZOLE, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2015-03-22 | | Release date: | 2015-06-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Biochemistry, 54, 2015
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9Q4W
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2025-08-20 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.931 Å) | | Cite: | Highly potent, selective, and membrane permeable ether linked 2-aminopyridine-based human neuronal nitric oxide synthase inhibitors
To Be Published
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9Q4T
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2025-08-20 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Highly potent, selective, and membrane permeable ether linked 2-aminopyridine-based human neuronal nitric oxide synthase inhibitors
To Be Published
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