6JIZ
| Apo structure of an imine reductase at 1.76 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, 3-ethylheptane, 6-phosphogluconate dehydrogenase NAD-binding protein, ... | Authors: | Li, H, Wu, L, Zheng, G.W, Zhou, J.H. | Deposit date: | 2019-02-24 | Release date: | 2020-02-26 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.763 Å) | Cite: | Apo structure of an imine reductase at 1.76 Angstrom resolution To Be Published
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7DLB
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7F7M
| AKR4C17 in complex with NADP+ and glyphosate | Descriptor: | AKR4-2, GLYPHOSATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-06-30 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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7F7J
| The crystal structure of AKR4C17 | Descriptor: | AKR4-2, COBALT (II) ION, SULFATE ION | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-06-30 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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7F7K
| Crystal structure of AKR4C17 bound with NADP+ | Descriptor: | AKR4-2, COBALT (II) ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-06-30 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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7F7L
| Crystal structure of AKR4C17 bound with NADPH | Descriptor: | AKR4-2, COBALT (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-06-30 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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7W1X
| Crystal structure of AKR4C16 bound with NADPH | Descriptor: | AKR4-1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-11-21 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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7W1W
| NADPH-bound AKR4C17 mutant F291D | Descriptor: | AKR4-2, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Li, H, Yang, Y, Hu, Y, Chen, C.-C, Huang, J.-W, Min, J, Dai, L, Guo, R.-T. | Deposit date: | 2021-11-21 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona J Hazard Mater, 436, 2022
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1FOL
| REDUCED BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH L-ARG(H4B-FREE) | Descriptor: | ACETATE ION, ARGININE, CACODYLATE ION, ... | Authors: | Raman, C.S, Li, H, Martasek, P, Masters, B.S, Poulos, T.L. | Deposit date: | 2000-08-28 | Release date: | 2001-07-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic studies on endothelial nitric oxide synthase complexed with nitric oxide and mechanism-based inhibitors Biochemistry, 40, 2001
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6WZW
| Ash1L SET domain in complex with AS-85 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase ASH1L, N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide, ... | Authors: | Li, H, Deng, J, Cierpicki, T, Grembecka, J. | Deposit date: | 2020-05-14 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity. Nat Commun, 12, 2021
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3UFO
| Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-((5-(3-fluorophenyl)pentyl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-11-01 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.169 Å) | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations. J.Am.Chem.Soc., 134, 2012
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3UFV
| Structure of rat nitric oxide synthase heme domain in complex with 4-methyl-6-(((3R,4R)-4-((5-(4-methylpyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-11-01 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.078 Å) | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations. J.Am.Chem.Soc., 134, 2012
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3UFQ
| Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(((E)-5-(3-fluorophenyl)pent-4-en-1-yl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-11-01 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.058 Å) | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations. J.Am.Chem.Soc., 134, 2012
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3UFU
| Structure of rat nitric oxide synthase heme domain in complex with 4-methyl-6-(((3R,4R)-4-((5-(pyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-11-01 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.886 Å) | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations. J.Am.Chem.Soc., 134, 2012
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5FVU
| Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.224 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5FVZ
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(2-(5-(3-(dimethylamino)propyl)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE, CHLORIDE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2016-06-08 | Method: | X-RAY DIFFRACTION (2.048 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5FVQ
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl) ethyl)pyridin-2-amine | Descriptor: | 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5FVV
| Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl) pyridin-2-amine | Descriptor: | 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5FVX
| Structure of human nNOS R354A G357D mutant heme domain in complex with with 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL) PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE, NITRIC OXIDE SYNTHASE, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2016-02-10 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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3TYO
| Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-09-26 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
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3TYM
| Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-methoxybenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-09-26 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
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2QYG
| Crystal Structure of a RuBisCO-like Protein rlp2 from Rhodopseudomonas palustris | Descriptor: | Ribulose bisphosphate carboxylase-like protein 2 | Authors: | Li, H, Chan, S, Tabita, F.R, Eisenberg, D. | Deposit date: | 2007-08-14 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Function, structure, and evolution of the RubisCO-like proteins and their RubisCO homologs. Microbiol.Mol.Biol.Rev., 71, 2007
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5JLE
| Crystal structure of SETD2 bound to SAH | Descriptor: | Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | Authors: | Li, H, Yang, S, Zheng, X. | Deposit date: | 2016-04-27 | Release date: | 2016-11-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular basis for oncohistone H3 recognition by SETD2 methyltransferase Genes Dev., 30, 2016
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5JLB
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5FJ3
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((4-CHLORO-3-((METHYLAMINO)METHYL) PHENOXY)METHYL)QUINOLIN-2-AMINE in the absence of acetate | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-10-06 | Release date: | 2015-10-28 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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