6SX9
| Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-25 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6CCM
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCS
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6S52
| The crystal structure of glycogen phosphorylase in complex with 14 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2019-06-29 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
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6C0S
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6CCO
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6CCQ
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5V0X
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5V0W
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3KXH
| Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor (2-dymethylammino-4,5,6,7-tetrabromobenzoimidazol-1yl-acetic acid (K66) | Descriptor: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | Deposit date: | 2009-12-03 | Release date: | 2010-11-17 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update. Curr Top Med Chem, 11, 2011
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6QPU
| Crystal structure of as isolated synthetic core domain of nitrite reductase from Ralstonia pickettii (residues 1-331) | Descriptor: | CHLORIDE ION, COPPER (II) ION, Copper-containing nitrite reductase, ... | Authors: | Antonyuk, S.V, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | Deposit date: | 2019-02-15 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis. Acs Catalysis, 9, 2019
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6QPT
| Crystal structure of nitrite bound synthetic core domain of nitrite reductase from Ralstonia pickettii (residues 1-331) | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | Authors: | Antonyuk, S.V, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | Deposit date: | 2019-02-15 | Release date: | 2019-11-06 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis. Acs Catalysis, 9, 2019
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6GIA
| Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107A | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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5ACC
| A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | Descriptor: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR | Authors: | Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C. | Deposit date: | 2015-08-15 | Release date: | 2015-12-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J.Med.Chem., 58, 2015
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6GI8
| Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25A | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase | Authors: | Levy, C.W. | Deposit date: | 2018-05-10 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Nonequivalence of Second Sphere "Noncatalytic" Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes. Acs Catalysis, 8, 2018
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4CLJ
| Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-14 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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3QN0
| Structure of 6-pyruvoyltetrahydropterin synthase | Descriptor: | 6-carboxy-5,6,7,8-tetrahydropterin synthase, ZINC ION | Authors: | Seo, K.H, Zhuang, N.N, Lee, K.H. | Deposit date: | 2011-02-07 | Release date: | 2011-12-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis of a novel activity of bacterial 6-pyruvoyltetrahydropterin synthase homologues distinct from mammalian 6-pyruvoyltetrahydropterin synthase activity. Acta Crystallogr.,Sect.D, 70, 2014
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3IJD
| Uncharacterized protein Cthe_2304 from Clostridium thermocellum binds two copies of 5-methyl-5,6,7,8-tetrahydrofolic acid | Descriptor: | 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, uncharacterized protein | Authors: | Bonanno, J.B, Gilmore, M, Bain, K.T, Miller, S, Ozyurt, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-08-04 | Release date: | 2009-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Uncharacterized protein Cthe_2304 from Clostridium thermocellum binds two copies of 5-methyl-5,6,7,8-tetrahydrofolic acid To be Published
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5SUW
| Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid, TCP pilus virulence regulatory protein | Authors: | Kull, F.J, Kelley, A.R. | Deposit date: | 2016-08-04 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid To Be Published
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5J7A
| Bacteriorhodopsin ground state structure obtained with Serial Femtosecond Crystallography | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | Authors: | Nogly, P, Panneels, V, Nelson, G, Gati, C, Kimura, T, Milne, C, Milathianaki, D, Kubo, M, Wu, W, Conrad, C, Coe, J, Bean, R, Zhao, Y, Bath, P, Dods, R, Harimoorthy, R, Beyerlein, K.R, Rheinberger, J, James, D, DePonte, D, Li, C, Sala, L, Williams, G, Hunter, M, Koglin, J.E, Berntsen, P, Nango, E, Iwata, S, Chapman, H.N, Fromme, P, Frank, M, Abela, R, Boutet, S, Barty, A, White, T.A, Weierstall, U, Spence, J, Neutze, R, Schertler, G, Standfuss, J. | Deposit date: | 2016-04-06 | Release date: | 2016-08-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography. Nat Commun, 7, 2016
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4CTB
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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3IQF
| Structure of F420 dependent methylene-tetrahydromethanopterin dehydrogenase in complex with methenyl-tetrahydromethanopterin | Descriptor: | 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol, CALCIUM ION, F420-dependent methylenetetrahydromethanopterin dehydrogenase, ... | Authors: | Ceh, K.E, Demmer, U, Warkentin, E, Moll, J, Thauer, R.K, Shima, S, Ermler, U. | Deposit date: | 2009-08-20 | Release date: | 2009-10-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of the hydride transfer mechanism in F(420)-dependent methylenetetrahydromethanopterin dehydrogenase Biochemistry, 48, 2009
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3KKT
| Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one, MAGNESIUM ION, ... | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Whittaker, M. | Deposit date: | 2009-11-06 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. To be Published
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4CTC
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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6U0H
| Tubulin lattice of the ciliary doublet microtubule from Tetrahymena thermophila | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ichikawa, M, Khalifa, A.A.Z, Vargas, J, Basu, K, Bui, K.H. | Deposit date: | 2019-08-14 | Release date: | 2019-09-25 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Tubulin lattice in cilia is in a stressed form regulated by microtubule inner proteins. Proc.Natl.Acad.Sci.USA, 116, 2019
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