5AW0
| Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 55 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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3ETR
| Crystal structure of xanthine oxidase in complex with lumazine | Descriptor: | CALCIUM ION, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Pauff, J.M, Cao, H, Hille, R. | Deposit date: | 2008-10-08 | Release date: | 2009-01-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE. J.Biol.Chem., 284, 2009
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5AW6
| Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 5.5 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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4KYV
| Crystal Structure of dehalogenase HaloTag2 with HALTS at the resolution 1.8A. Northeast Structural Genomics Consortium (NESG) Target OR150 | Descriptor: | N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine, SODIUM ION, dehalogenase HaloTag2 | Authors: | Kuzin, A, Lew, S, Seetharaman, J, Maglaqui, M, Xiao, R, Kohan, E, Wang, H, Everett, J.K, Acton, T.B, Kornhaber, G, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-05-29 | Release date: | 2013-07-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | Northeast Structural Genomics Consortium Target OR150 To be Published
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5WFQ
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
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5VUN
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methylpyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.745 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VUY
| Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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3T7X
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5VV9
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile | Descriptor: | 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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6V1V
| VIP3B (VIP3B_2160) adapted for crystallization | Descriptor: | Vegetative insecticidal protein | Authors: | Evdokimov, A.G, Zheng, M, Moshiri, F, Haas, J, Lowder, C. | Deposit date: | 2019-11-21 | Release date: | 2019-12-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.189 Å) | Cite: | Crystal structure of a Vip3B family insecticidal protein reveals a new fold and a unique tetrameric assembly. Protein Sci., 29, 2020
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5VRO
| ABA-mimicking ligand AMF1beta in complex with ABA receptor PYL2 and PP2C HAB1 | Descriptor: | 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | Authors: | Cao, M.-J, Zhang, Y.-L, Liu, X, Huang, H, Zhou, X.E, Wang, W.-L, Zeng, A, Zhao, C.-Z, Si, T, Du, J.-M, Wu, W.-W, Wang, F.-X, Xu, H.X, Zhu, J.-K. | Deposit date: | 2017-05-11 | Release date: | 2017-11-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.257 Å) | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants. Nat Commun, 8, 2017
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4UC2
| Crystal structure of translocator protein 18kDa (TSPO) from rhodobacter sphaeroides (A139T mutant) in P212121 space group | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, TETRAETHYLENE GLYCOL, TRANSLOCATOR PROTEIN TSPO | Authors: | Li, F, Liu, J, Zheng, Y, Garavito, R.M, Ferguson-Miller, S. | Deposit date: | 2014-08-13 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of translocator protein (TSPO) and mutant mimic of a human polymorphism. Science, 347, 2015
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5VVB
| Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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4JSH
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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5VUM
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VUX
| Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine, Nitric oxide synthase, ... | Authors: | Huiying, L, Thomas, L.P. | Deposit date: | 2017-05-19 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VV8
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VUL
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VUW
| Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine, Nitric oxide synthase, ... | Authors: | Huiying, L, Thomas, L.P. | Deposit date: | 2017-05-19 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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5VV6
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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4JSL
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-diyl)bis(4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4J52
| Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor | Descriptor: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Hosfield, D.J, Skene, R.J. | Deposit date: | 2013-02-07 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1). Bioorg.Med.Chem.Lett., 23, 2013
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3FKL
| P38 kinase crystal structure in complex with RO9552 | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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5UER
| BRD4_BD2_A-1359930 | Descriptor: | Bromodomain-containing protein 4, N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide | Authors: | Park, C.H. | Deposit date: | 2017-01-03 | Release date: | 2017-06-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Complex structure of BRD4_BD2_A-1359930 To Be Published
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4FAT
| Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, GLYCEROL, ... | Authors: | Maclean, J.K.F, Kazemier, B. | Deposit date: | 2012-05-22 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Functional analysis of a novel positive allosteric modulator of AMPA receptors derived from a structure-based drug design strategy. Neuropharmacology, 64, 2013
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