4Y83
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![BU of 4y83 by Molmil](/molmil-images/mine/4y83) | Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione | Descriptor: | 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione, Mitogen-activated protein kinase kinase kinase 8 | Authors: | Gutmann, S, Hinniger, A. | Deposit date: | 2015-02-16 | Release date: | 2015-05-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold. J.Biol.Chem., 290, 2015
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5DJP
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5DJV
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5DJR
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![BU of 5djr by Molmil](/molmil-images/mine/5djr) | Crystal structure of human FPPS in complex with biaryl compound 6 | Descriptor: | 1H,1'H-4,4'-biindole-2-carboxylic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | Deposit date: | 2015-09-02 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding. Chemmedchem, 10, 2015
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8VE9
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![BU of 8ve9 by Molmil](/molmil-images/mine/8ve9) | IsPETase - ACCCETN mutant - CombiPETase | Descriptor: | CHLORIDE ION, GLYCEROL, Poly(ethylene terephthalate) hydrolase | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | Deposit date: | 2023-12-18 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach. Chembiochem, 25, 2024
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5DIQ
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![BU of 5diq by Molmil](/molmil-images/mine/5diq) | Crystal structure of human FPPS in complex with salicylic acid derivative 3a | Descriptor: | 2-(naphthalen-1-ylmethoxy)benzoic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | Deposit date: | 2015-09-01 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding. Chemmedchem, 10, 2015
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5V8O
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![BU of 5v8o by Molmil](/molmil-images/mine/5v8o) | Discovery of a high affinity inhibitor of cGAS | Descriptor: | 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Hall, J. | Deposit date: | 2017-03-22 | Release date: | 2017-09-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay. PLoS ONE, 12, 2017
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8VEM
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![BU of 8vem by Molmil](/molmil-images/mine/8vem) | IsPETase - ACCE mutant | Descriptor: | Poly(ethylene terephthalate) hydrolase, SULFATE ION | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | Deposit date: | 2023-12-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.711 Å) | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach. Chembiochem, 25, 2024
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8VEK
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![BU of 8vek by Molmil](/molmil-images/mine/8vek) | IsPETase - ACC mutant | Descriptor: | GLYCEROL, Poly(ethylene terephthalate) hydrolase, SULFATE ION | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | Deposit date: | 2023-12-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach. Chembiochem, 25, 2024
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8VEL
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![BU of 8vel by Molmil](/molmil-images/mine/8vel) | IsPETase - ACCCC mutant | Descriptor: | Poly(ethylene terephthalate) hydrolase, SULFATE ION | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | Deposit date: | 2023-12-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.624 Å) | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach. Chembiochem, 25, 2024
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3CS9
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![BU of 3cs9 by Molmil](/molmil-images/mine/3cs9) | Human ABL kinase in complex with nilotinib | Descriptor: | Nilotinib, Proto-oncogene tyrosine-protein kinase ABL1 | Authors: | Cowan-Jacob, S.W, Fendrich, G, Manley, P, Liebetanz, J, Fabbro, D. | Deposit date: | 2008-04-09 | Release date: | 2008-04-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Characterization of AMN107, a selective inhibitor of native and mutant Bcr-Abl Cancer Cell, 7, 2005
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7P9B
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![BU of 7p9b by Molmil](/molmil-images/mine/7p9b) | Providencia stuartii Arginine decarboxylase (Adc), decamer structure | Descriptor: | Biodegradative arginine decarboxylase | Authors: | Jessop, M, Desfosses, A, Bacia-Verloop, M, Gutsche, I. | Deposit date: | 2021-07-26 | Release date: | 2022-04-20 | Method: | ELECTRON MICROSCOPY (2.45 Å) | Cite: | Structural and biochemical characterisation of the Providencia stuartii arginine decarboxylase shows distinct polymerisation and regulation. Commun Biol, 5, 2022
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5DGN
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7PK6
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![BU of 7pk6 by Molmil](/molmil-images/mine/7pk6) | Providencia stuartii Arginine decarboxylase (Adc), stack structure | Descriptor: | Biodegradative arginine decarboxylase | Authors: | Jessop, M, Desfosses, A, Bacia-Verloop, M, Gutsche, I. | Deposit date: | 2021-08-25 | Release date: | 2022-04-20 | Method: | ELECTRON MICROSCOPY (2.15 Å) | Cite: | Structural and biochemical characterisation of the Providencia stuartii arginine decarboxylase shows distinct polymerisation and regulation. Commun Biol, 5, 2022
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5C58
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8ATL
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![BU of 8atl by Molmil](/molmil-images/mine/8atl) | Discovery of IRAK4 Inhibitor 23 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.464 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8ATN
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![BU of 8atn by Molmil](/molmil-images/mine/8atn) | Discovery of IRAK4 Inhibitor 38 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8ATB
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![BU of 8atb by Molmil](/molmil-images/mine/8atb) | Discovery of IRAK4 Inhibitor 16 | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-22 | Release date: | 2023-11-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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1TYU
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![BU of 1tyu by Molmil](/molmil-images/mine/1tyu) | STRUCTURE OF TAILSPIKE-PROTEIN | Descriptor: | TAILSPIKE PROTEIN, alpha-D-galactopyranose-(1-2)-[alpha-D-Tyvelopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose-(1-3)-alpha-D-galactopyranose-(1-2)-[alpha-D-Tyvelopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose | Authors: | Steinbacher, S, Huber, R. | Deposit date: | 1996-07-26 | Release date: | 1997-07-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of phage P22 tailspike protein complexed with Salmonella sp. O-antigen receptors. Proc.Natl.Acad.Sci.USA, 93, 1996
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8BR6
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![BU of 8br6 by Molmil](/molmil-images/mine/8br6) | Discovery of IRAK4 Inhibitor 40 | Descriptor: | ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.167 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BR5
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![BU of 8br5 by Molmil](/molmil-images/mine/8br5) | Discovery of IRAK4 Inhibitor 41 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BR7
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![BU of 8br7 by Molmil](/molmil-images/mine/8br7) | Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | Descriptor: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.119 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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1TYX
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![BU of 1tyx by Molmil](/molmil-images/mine/1tyx) | TITLE OF TAILSPIKE-PROTEIN | Descriptor: | TAILSPIKE PROTEIN, alpha-D-galactopyranose-(1-2)-[alpha-D-Abequopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose-(1-3)-alpha-D-galactopyranose-(1-2)-[alpha-D-Abequopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose | Authors: | Steinbacher, S, Huber, R. | Deposit date: | 1996-07-26 | Release date: | 1997-07-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of phage P22 tailspike protein complexed with Salmonella sp. O-antigen receptors. Proc.Natl.Acad.Sci.USA, 93, 1996
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1TYV
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![BU of 1tyv by Molmil](/molmil-images/mine/1tyv) | STRUCTURE OF TAILSPIKE-PROTEIN | Descriptor: | TAILSPIKE PROTEIN | Authors: | Steinbacher, S, Huber, R. | Deposit date: | 1996-07-26 | Release date: | 1997-07-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of phage P22 tailspike protein complexed with Salmonella sp. O-antigen receptors. Proc.Natl.Acad.Sci.USA, 93, 1996
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4HX5
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![BU of 4hx5 by Molmil](/molmil-images/mine/4hx5) | Crystal structure of 11 beta-HSD1 in complex with SAR184841 | Descriptor: | 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Loenze, P, Schimanski-Breves, S, Engel, C.K. | Deposit date: | 2012-11-09 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of SAR184841, a potent and long-lasting inhibitor of 11beta-hydroxysteroid dehydrogenase type 1, active in a physiopathological animal model of T2D Bioorg.Med.Chem.Lett., 23, 2013
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