1QOV
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![BU of 1qov by Molmil](/molmil-images/mine/1qov) | PHOTOSYNTHETIC REACTION CENTER MUTANT WITH ALA M260 REPLACED WITH TRP (CHAIN M, A260W) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | McAuley, K.E, Fyfe, P.K, Ridge, J.P, Isaacs, N.W, Cogdell, R.J, Jones, M.R. | Deposit date: | 1999-11-17 | Release date: | 1999-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Details of an Interaction between Cardiolipin and an Integral Membrane Protein Proc.Natl.Acad.Sci.USA, 96, 1999
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5FFN
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![BU of 5ffn by Molmil](/molmil-images/mine/5ffn) | Complex of subtilase SubTY from Bacillus sp. TY145 with chymotrypsin inhibitor CI2A | Descriptor: | CALCIUM ION, Enzyme subtilase SubTY from Bacillus sp. TY145, SODIUM ION, ... | Authors: | McAuley, K.E, Svendsen, A, Oestergaard, P.R, Dohnalek, J, Wilson, K.S. | Deposit date: | 2015-12-18 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Stabilization of Enzymes by Metal Binding: Structures of Two Alkalophilic Bacillus Subtilases and Analysis of the Second Metal-Binding Site of the Subtilase Family Book, 2016
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1UWC
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![BU of 1uwc by Molmil](/molmil-images/mine/1uwc) | Feruloyl esterase from Aspergillus niger | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, FERULOYL ESTERASE A, ... | Authors: | McAuley, K.E, Svendsen, A, Patkar, S.A, Wilson, K.S. | Deposit date: | 2004-02-03 | Release date: | 2004-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Structure of a Feruloyl Esterase from Aspergillus Niger Acta Crystallogr.,Sect.D, 60, 2004
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1UZA
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![BU of 1uza by Molmil](/molmil-images/mine/1uza) | Crystallographic structure of a feruloyl esterase from Aspergillus niger | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FERULOYL ESTERASE A, SULFATE ION | Authors: | McAuley, K.E, Svendsen, A, Patkar, S.A, Wilson, K.S. | Deposit date: | 2004-03-05 | Release date: | 2004-10-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of a Feruloyl Esterase from Aspergillus Niger Acta Crystallogr.,Sect.D, 60, 2004
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1EB6
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![BU of 1eb6 by Molmil](/molmil-images/mine/1eb6) | Deuterolysin from Aspergillus oryzae | Descriptor: | 1,2-ETHANEDIOL, NEUTRAL PROTEASE II, ZINC ION | Authors: | McAuley, K.E, Jia-Xing, Y, Dodson, E.J, Lehmbeck, J, Ostergaard, P.R, Wilson, K.S. | Deposit date: | 2001-07-19 | Release date: | 2001-11-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A Quick Solution: Ab Initio Structure Determination of a 19 kDa Metalloproteinase Using Acorn Acta Crystallogr.,Sect.D, 57, 2001
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1HD5
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![BU of 1hd5 by Molmil](/molmil-images/mine/1hd5) | |
3KSA
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![BU of 3ksa by Molmil](/molmil-images/mine/3ksa) | Detailed structural insight into the DNA cleavage complex of type IIA topoisomerases (cleaved form) | Descriptor: | 5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3', 5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3', 5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3', ... | Authors: | Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2009-11-21 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases Plos One, 5, 2010
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3KSB
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![BU of 3ksb by Molmil](/molmil-images/mine/3ksb) | Detailed structural insight into the DNA cleavage complex of type IIA topoisomerases (re-sealed form) | Descriptor: | 5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*TP*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*GP*TP*AP*AP*AP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*TP*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3', DNA topoisomerase 4 subunit A, ... | Authors: | Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2009-11-21 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases Plos One, 5, 2010
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3LTN
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![BU of 3ltn by Molmil](/molmil-images/mine/3ltn) | Inhibitor-stabilized topoisomerase IV-DNA cleavage complex (S. pneumoniae) | Descriptor: | 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione, 5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3', 5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3', ... | Authors: | Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2010-02-16 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases Plos One, 5, 2010
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5I3D
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![BU of 5i3d by Molmil](/molmil-images/mine/5i3d) | Sulfolobus solfataricus beta-glycosidase - E387Y mutant | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase | Authors: | Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D. | Deposit date: | 2016-02-10 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase. Nat. Chem. Biol., 13, 2017
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7PB3
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![BU of 7pb3 by Molmil](/molmil-images/mine/7pb3) | Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii | Descriptor: | PYRROLE-2-CARBOXYLATE, Proline racemase A (AsProR) | Authors: | Najmudin, S, Pan, X.-S, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2021-07-30 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.841 Å) | Cite: | Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii To Be Published
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1E6D
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![BU of 1e6d by Molmil](/molmil-images/mine/1e6d) | PHOTOSYNTHETIC REACTION CENTER MUTANT WITH TRP M115 REPLACED WITH PHE (CHAIN M, WM115F) PHE M197 REPLACED WITH ARG (CHAIN M, FM197R) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (III) ION, ... | Authors: | Ridge, J.P, Fyfe, P.K, McAuley, K.E, Van Brederode, M.E, Robert, B, Van Grondelle, R, Isaacs, N.W, Cogdell, R.J, Jones, M.R. | Deposit date: | 2000-08-11 | Release date: | 2000-10-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | An Examination of How Structural Changes Can Affect the Rate of Electron Transfer in a Mutated Bacterial Photoreaction Centre Biochem.J., 351, 2000
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1E14
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![BU of 1e14 by Molmil](/molmil-images/mine/1e14) | PHOTOSYNTHETIC REACTION CENTER MUTANT WITH PHE M197 REPLACED WITH ARG (CHAIN M, FM197R) AND GLY M203 REPLACED WITH ASP (CHAIN M, GM203D) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | Fyfe, P.K, Ridge, J.P, McAuley, K.E, Cogdell, R.J, Isaacs, N.W, Jones, M.R. | Deposit date: | 2000-04-18 | Release date: | 2000-06-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Consequences of the Replacement of Glycine M203 with Aspartic Acid in the Reaction Center from Rhodobacter Sphaeroides. Biochemistry, 39, 2000
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8A4R
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![BU of 8a4r by Molmil](/molmil-images/mine/8a4r) | Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii from isotropic orthorhombic data at 3.59 A | Descriptor: | PYRROLE-2-CARBOXYLATE, Proline racemase A (AsProR) | Authors: | Najmudin, S, Pan, X.-S, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2022-06-13 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.59 Å) | Cite: | Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii To Be Published
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8A3F
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![BU of 8a3f by Molmil](/molmil-images/mine/8a3f) | Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii from isotropic tetragonal data at 3.15 A | Descriptor: | PYRROLE-2-CARBOXYLATE, Proline racemase A (AsProR) | Authors: | Najmudin, S, Pan, X.-S, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2022-06-08 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii To Be Published
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8PFK
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![BU of 8pfk by Molmil](/molmil-images/mine/8pfk) | RNA structure with 1-methylpseudoridine, C2 space group | Descriptor: | MAGNESIUM ION, RNA (12-mer) | Authors: | Spingler, B, McAuley, K, Nievergelt, P, Thorn, A. | Deposit date: | 2023-06-16 | Release date: | 2024-01-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.321 Å) | Cite: | RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines. Chemmedchem, 19, 2024
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8PFQ
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![BU of 8pfq by Molmil](/molmil-images/mine/8pfq) | RNA structure with 1-methylpseudoridine, P1 space group | Descriptor: | Chains: A,B, MAGNESIUM ION | Authors: | Spingler, B, McAuley, K, Nievergelt, P, Thorn, A. | Deposit date: | 2023-06-16 | Release date: | 2024-01-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines. Chemmedchem, 19, 2024
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3FOE
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![BU of 3foe by Molmil](/molmil-images/mine/3foe) | Structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases | Descriptor: | 7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA (5'-D(P*AP*CP*CP*AP*AP*GP*GP*TP*CP*AP*TP*GP*AP*AP*T)-3'), DNA (5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3'), ... | Authors: | Laponogov, I, Sohi, M.K, Veselkov, D.A, Pan, X.-S, Sawhney, R, Thompson, A.W, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2008-12-30 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (4.001 Å) | Cite: | Structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases Nat.Struct.Mol.Biol., 16, 2009
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3FOF
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![BU of 3fof by Molmil](/molmil-images/mine/3fof) | Structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases | Descriptor: | 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA (5'-D(P*AP*CP*CP*AP*AP*GP*GP*TP*CP*AP*TP*GP*AP*AP*T)-3'), DNA (5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3'), ... | Authors: | Laponogov, I, Sohi, M.K, Veselkov, D.A, Pan, X.-S, Sawhney, R, Thompson, A.W, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2008-12-30 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases Nat.Struct.Mol.Biol., 16, 2009
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4JGZ
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![BU of 4jgz by Molmil](/molmil-images/mine/4jgz) | Crystal structure of human coxsackievirus A16 uncoating intermediate (space group I222) | Descriptor: | Polyprotein, capsid protein VP1, capsid protein VP2, ... | Authors: | Ren, J, Wang, X, Hu, Z, Gao, Q, Sun, Y, Li, X, Porta, C, Walter, T.S, Gilbert, R.J, Zhao, Y, Axford, D, Williams, M, McAuley, K, Rowlands, D.J, Yin, W, Wang, J, Stuart, D.I, Rao, Z, Fry, E.E. | Deposit date: | 2013-03-04 | Release date: | 2013-06-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Picornavirus uncoating intermediate captured in atomic detail. Nat Commun, 4, 2013
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4JGY
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![BU of 4jgy by Molmil](/molmil-images/mine/4jgy) | Crystal structure of human coxsackievirus A16 uncoating intermediate (space group P4232) | Descriptor: | Polyprotein, capsid protein VP1, capsid protein VP2, ... | Authors: | Ren, J, Wang, X, Hu, Z, Gao, Q, Sun, Y, Li, X, Porta, C, Walter, T.S, Gilbert, R.J, Zhao, Y, Axford, D, Williams, M, Mcauley, K, Rowlands, D.J, Yin, W, Wang, J, Stuart, D.I, Rao, Z, Fry, E.E. | Deposit date: | 2013-03-04 | Release date: | 2013-06-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Picornavirus uncoating intermediate captured in atomic detail. Nat Commun, 4, 2013
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6XVK
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![BU of 6xvk by Molmil](/molmil-images/mine/6xvk) | Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-22 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6XV9
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![BU of 6xv9 by Molmil](/molmil-images/mine/6xv9) | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Ogg, D.J, Howard, T, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.38 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6XVA
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![BU of 6xva by Molmil](/molmil-images/mine/6xva) | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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3RAF
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![BU of 3raf by Molmil](/molmil-images/mine/3raf) | Quinazolinedione-DNA cleavage complex of type IV topoisomerase from S. pneumoniae | Descriptor: | 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione, 5'-D(*CP*AP*TP*GP*AP*AP*T)-3', 5'-D(*CP*GP*TP*GP*CP*AP*T)-3', ... | Authors: | Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2011-03-28 | Release date: | 2012-03-28 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Inhibitor-stabilised cleavage complexes of topoisomerase IIa: structural analysis of drug-dependent inter- and intramolecular interactions To be Published
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