6PP2
 
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POX
 | | Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POV
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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9Q51
 | | Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(diethylamino)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2025-08-20 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.8 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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9Q4Z
 | | Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2025-08-20 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.9 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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4QUR
 | | Crystal Structure of stachydrine demethylase in complex with cyanide, oxygen, and N-methyl proline in a new orientation | | Descriptor: | 1-methyl-L-proline, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COBALT HEXAMMINE(III), ... | | Authors: | Agarwal, R, Andi, B, Gizzi, A, Bonanno, J.B, Almo, S.C, Orville, A.M. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Tracking photoelectron induced in-crystallo enzyme catalysis
To be Published
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8Q1G
 | | LSD1-CoREST bound to Acetylated K14 of Histone H3 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Histone H3.3C, Lysine-specific histone demethylase 1A, ... | | Authors: | Barone, M, Mattevi, A. | | Deposit date: | 2023-07-31 | | Release date: | 2024-05-15 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Uncoupling histone modification crosstalk by engineering lysine demethylase LSD1.
Nat.Chem.Biol., 21, 2025
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4U9O
 | | Crystal structure of NqrA from Vibrio cholerae | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Na(+)-translocating NADH-quinone reductase subunit A | | Authors: | Fritz, G. | | Deposit date: | 2014-08-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the V. cholerae Na+-pumping NADH:quinone oxidoreductase.
Nature, 516, 2014
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8HAZ
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8PVM
 | | formaldehyde-inhibited [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D | | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FORMYL GROUP, ... | | Authors: | Duan, J, Hofmann, E, Happe, T. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Insights into the Molecular Mechanism of Formaldehyde Inhibition of [FeFe]-Hydrogenases.
J.Am.Chem.Soc., 145, 2023
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8QM3
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8H6B
 | | Crystal structure of AtHPPD complexed with YH20702 | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, N-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide | | Authors: | Yang, G.-F. | | Deposit date: | 2022-10-16 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Crystal structure of AtHPPD complexed with YH20702
To Be Published
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8HB2
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8OYI
 | | particulate methane monooxygenase with 2,2,2-trifluoroethanol bound | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Ammonia monooxygenase/methane monooxygenase, ... | | Authors: | Tucci, F.J, Rosenzweig, A.C. | | Deposit date: | 2023-05-04 | | Release date: | 2023-11-08 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (2.19 Å) | | Cite: | Product analog binding identifies the copper active site of particulate methane monooxygenase.
Nat Catal, 6, 2023
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1FVG
 | | CRYSTAL STRUCTURE OF BOVINE PEPTIDE METHIONINE SULFOXIDE REDUCTASE | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, PEPTIDE METHIONINE SULFOXIDE REDUCTASE | | Authors: | Lowther, W.T, Brot, N, Weissbach, H, Matthews, B.W. | | Deposit date: | 2000-09-19 | | Release date: | 2000-11-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and mechanism of peptide methionine sulfoxide reductase, an "anti-oxidation" enzyme.
Biochemistry, 39, 2000
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8HBB
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8WHP
 | | Crystal structure of AtHPPD-YH201042 complex | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one, COBALT (II) ION | | Authors: | Yang, G.-F, Lin, H.-Y, Dong, J. | | Deposit date: | 2023-09-23 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.919 Å) | | Cite: | Crystal structure of AtHPPD-YH201042 complex
To Be Published
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8WPC
 | | Complex structure of AtHPPD with LB553 | | Descriptor: | (2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Yang, G.-F, Lin, H.-Y, Dong, J. | | Deposit date: | 2023-10-09 | | Release date: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | Complex structure of AtHPPD with LB553
To Be Published
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8IHG
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8GZ3
 | | Structure of human phagocyte NADPH oxidase in the resting state | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 7D5 Fab heavy chain, ... | | Authors: | Chen, L, Liu, R. | | Deposit date: | 2022-09-24 | | Release date: | 2022-12-21 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of human phagocyte NADPH oxidase in the resting state.
Elife, 11, 2022
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8XLX
 | | Complex structure of AtHPPD with LB600 | | Descriptor: | (3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Yang, G.-F, Lin, H.-Y, Dong, J. | | Deposit date: | 2023-12-26 | | Release date: | 2025-01-01 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Reinforcement learning-based generative artificial intelligence for novel pesticide design.
J Adv Res, 2025
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6ISD
 | | Crystal structure of Arabidopsis thaliana HPPD complexed with sulcotrione | | Descriptor: | 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Yang, W.C, Yang, G.F. | | Deposit date: | 2018-11-16 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular insights into the mechanism of 4-hydroxyphenylpyruvate dioxygenase inhibition: enzyme kinetics, X-ray crystallography and computational simulations.
FEBS J., 286, 2019
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8XU9
 | | Crystal structure of AtHPPD-YH20531 complex | | Descriptor: | 2-fluoranyl-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide, 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 (2.217 Å) | | Cite: | Crystal structure of AtHPPD-YH20531 complex
To Be Published
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9F0A
 | | N5 Adduct of LSD1-CoREST in complex with MC4455 | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R})-5-[5-[3-[4-[[4-[[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]carbamoyl]pyridin-2-yl]amino]phenyl]propanoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a}~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Authors: | Barone, M, Mattevi, A. | | Deposit date: | 2024-04-15 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | N5 Adduct of LSD1-CoREST in complex with MC4455
To Be Published
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8J3C
 | | Crystal structure of AtHPPD-Y19623 complex | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one, COBALT (II) ION | | Authors: | Dong, J, Yang, G.-F, Lin, H.-Y. | | Deposit date: | 2023-04-16 | | Release date: | 2024-04-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Crystal structure of AtHPPD-Y19623 complex
To Be Published
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