6F22
| Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F1X
| Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | Descriptor: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F23
| Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) | Descriptor: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, ... | Authors: | Viklund, J, Tresaugues, L, Talagas, A, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F20
| Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, ... | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6G7L
| Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 8.3 ms state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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6G7H
| Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: resting state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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6G7J
| Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 457-646 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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6G7I
| Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 49-406 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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6G7K
| Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 10 ps state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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7QIG
| Infectious mouse-adapted RML scrapie prion fibril purified from terminally-infected mouse brains | Descriptor: | Major prion protein | Authors: | Manka, S.W, Zhang, W, Wenborn, A, Betts, J, Joiner, S, Saibil, H.R, Collinge, J, Wadsworth, J.D.F. | Deposit date: | 2021-12-14 | Release date: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | 2.7 angstrom cryo-EM structure of ex vivo RML prion fibrils. Nat Commun, 13, 2022
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7T63
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5M1X
| Crystal structure of S. cerevisiae Rfa1 N-OB domain mutant (K45E) | Descriptor: | Replication factor A protein 1 | Authors: | Seeber, A, Hegnauer, A.M, Hustedt, N, Deshpande, I, Poli, J, Eglinger, J, Pasero, P, Gut, H, Shinohara, M, Hopfner, K.P, Shimada, K, Gasser, S.M. | Deposit date: | 2016-10-11 | Release date: | 2016-12-07 | Last modified: | 2016-12-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | RPA Mediates Recruitment of MRX to Forks and Double-Strand Breaks to Hold Sister Chromatids Together. Mol. Cell, 64, 2016
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7SEV
| Crystal structure of E coli contaminant protein YadF co-purified with a plant protein | Descriptor: | Carbonic anhydrase 2, POTASSIUM ION, ZINC ION | Authors: | Chai, L, Zhu, P, Chai, J, Pang, C, Andi, B, McsWeeney, S, Shanklin, J, Liu, Q. | Deposit date: | 2021-10-01 | Release date: | 2021-11-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement Crystals, 11, 2021
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8F6T
| Cryo-EM structure of alkane 1-monooxygenase AlkB-AlkG complex from Fontimonas thermophila | Descriptor: | Alkane 1-monooxygenase, DODECANE, FE (III) ION | Authors: | Chai, J, Guo, G, McSweeney, S, Shanklin, J, Liu, Q. | Deposit date: | 2022-11-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | Structural basis for enzymatic terminal C-H bond functionalization of alkanes. Nat.Struct.Mol.Biol., 30, 2023
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2Y6J
| X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | Descriptor: | CALCIUM ION, XYLANASE | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | Deposit date: | 2011-01-24 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules. Glycobiology, 22, 2012
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2Y6H
| X-2 L110F CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | Descriptor: | CALCIUM ION, XYLANASE | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | Deposit date: | 2011-01-21 | Release date: | 2012-03-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules. Glycobiology, 22, 2012
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8D1U
| E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) with an acetylated cysteine and in complex with oxa(dethia)-Coenzyme A | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3, CHLORIDE ION, oxa(dethia)-CoA | Authors: | Benjamin, A.B, Stunkard, L.M, Ling, J, Nice, J.N, Lohman, J.R. | Deposit date: | 2022-05-27 | Release date: | 2022-06-15 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.302 Å) | Cite: | Structures of chloramphenicol acetyltransferase III and Escherichia coli beta-ketoacylsynthase III co-crystallized with partially hydrolysed acetyl-oxa(dethia)CoA. Acta Crystallogr.,Sect.F, 79, 2023
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5F09
| Structure of inactive GCPII mutant in complex with beta-citryl glutamate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Tykvart, J, Navratil, M, Pachl, P, Konvalinka, J. | Deposit date: | 2015-11-27 | Release date: | 2016-06-01 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities. Febs J., 283, 2016
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3KJF
| Caspase 3 Bound to a covalent inhibitor | Descriptor: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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3KJN
| Caspase 8 bound to a covalent inhibitor | Descriptor: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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6HTY
| PXR in complex with P2X4 inhibitor compound 25 | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | Deposit date: | 2018-10-05 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem., 62, 2019
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3KJQ
| Caspase 8 with covalent inhibitor | Descriptor: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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2Z54
| The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 Protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE | Authors: | Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir. Protein Sci., 17, 2008
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3BMY
| Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | Deposit date: | 2007-12-13 | Release date: | 2008-07-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90. J.Med.Chem., 51, 2008
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1UT2
| AfaE-3 adhesin from Escherichia Coli | Descriptor: | AFIMBRIAL ADHESIN AFA-III, SULFATE ION | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | Deposit date: | 2003-12-02 | Release date: | 2004-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol J.Biol.Chem., 279, 2004
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