7OLS
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![BU of 7ols by Molmil](/molmil-images/mine/7ols) | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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7OLV
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![BU of 7olv by Molmil](/molmil-images/mine/7olv) | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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7OLX
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![BU of 7olx by Molmil](/molmil-images/mine/7olx) | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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3VQH
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![BU of 3vqh by Molmil](/molmil-images/mine/3vqh) | Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Pflug, A, Johnson, K.A, Engh, R.A. | Deposit date: | 2012-03-23 | Release date: | 2012-08-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Anomalous dispersion analysis of inhibitor flexibility: a case study of the kinase inhibitor H-89 Acta Crystallogr.,Sect.F, 68, 2012
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5IZJ
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![BU of 5izj by Molmil](/molmil-images/mine/5izj) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 | Descriptor: | 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine, 47P-AZ1-DAR-DAR, 47P-AZ1-DAR-DAR-DAR, ... | Authors: | Pflug, A, Enkvist, E, Uri, A, Engh, R.A. | Deposit date: | 2016-03-25 | Release date: | 2016-07-20 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions. Bioconjug.Chem., 27, 2016
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5IZF
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![BU of 5izf by Molmil](/molmil-images/mine/5izf) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1408 | Descriptor: | 6J9-ZEU-DAR-ACA-DAR-NH2, SULFATE ION, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Enkvist, E, Uri, A, Engh, R.A. | Deposit date: | 2016-03-25 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions. Bioconjug.Chem., 27, 2016
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3AGM
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![BU of 3agm by Molmil](/molmil-images/mine/3agm) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-670 | Descriptor: | N~2~-{8-OXO-8-[4-(9H-PURIN-6-YL)PIPERAZIN-1-YL]OCTANOYL}-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGININAMIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Ragozina, J, Uri, A, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-04-02 | Release date: | 2010-09-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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3AGL
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![BU of 3agl by Molmil](/molmil-images/mine/3agl) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 | Descriptor: | (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Ragozina, J, Uri, A, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-04-02 | Release date: | 2010-09-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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3AG9
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![BU of 3ag9 by Molmil](/molmil-images/mine/3ag9) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 | Descriptor: | (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Lavogina, D, Uri, A, Engh, R.A, Bossemeyer, D. | Deposit date: | 2010-03-26 | Release date: | 2010-09-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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3AMA
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![BU of 3ama by Molmil](/molmil-images/mine/3ama) | Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Pflug, A, de Oliveira, T.M, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-08-18 | Release date: | 2011-08-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of Aurora kinase Biochem.J., 440, 2011
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3AMB
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![BU of 3amb by Molmil](/molmil-images/mine/3amb) | Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680 | Descriptor: | CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Pflug, A, de Oliveira, T.M, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-08-18 | Release date: | 2011-08-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of Aurora kinase Biochem.J., 440, 2011
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6EVJ
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![BU of 6evj by Molmil](/molmil-images/mine/6evj) | |
6EVK
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![BU of 6evk by Molmil](/molmil-images/mine/6evk) | |
7AW4
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![BU of 7aw4 by Molmil](/molmil-images/mine/7aw4) | MerTK kinase domain with type 3 inhibitor from a DNA-encoded library | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ... | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7AVZ
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![BU of 7avz by Molmil](/molmil-images/mine/7avz) | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | Descriptor: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7AB1
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![BU of 7ab1 by Molmil](/molmil-images/mine/7ab1) | Crystal structure of MerTK kinase domain in complex with Gilteritinib | Descriptor: | 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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7AB0
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![BU of 7ab0 by Molmil](/molmil-images/mine/7ab0) | Apo crystal structure of the MerTK kinase domain | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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7AAZ
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![BU of 7aaz by Molmil](/molmil-images/mine/7aaz) | Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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7AB2
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![BU of 7ab2 by Molmil](/molmil-images/mine/7ab2) | Crystal structure of MerTK kinase domain in complex with UNC2025 | Descriptor: | 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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4WRT
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![BU of 4wrt by Molmil](/molmil-images/mine/4wrt) | Crystal structure of Influenza B polymerase with bound vRNA promoter (form FluB2) | Descriptor: | Influenza virus polymerase vRNA promoter 3' end, Influenza virus polymerase vRNA promoter 5' end, PA, ... | Authors: | Reich, S, Guilligay, D, Pflug, A, Cusack, S. | Deposit date: | 2014-10-25 | Release date: | 2014-11-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural insight into cap-snatching and RNA synthesis by influenza polymerase. Nature, 516, 2014
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7Z4O
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![BU of 7z4o by Molmil](/molmil-images/mine/7z4o) | |
4WSB
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![BU of 4wsb by Molmil](/molmil-images/mine/4wsb) | Bat Influenza A polymerase with bound vRNA promoter | Descriptor: | Influenza A polymerase vRNA promoter 3' end, Influenza A polymerase vRNA promoter 5' end, PHOSPHATE ION, ... | Authors: | Cusack, S, Pflug, A, Guilligay, D, Reich, S. | Deposit date: | 2014-10-26 | Release date: | 2014-11-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural insight into cap-snatching and RNA synthesis by influenza polymerase. Nature, 516, 2014
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4WSA
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![BU of 4wsa by Molmil](/molmil-images/mine/4wsa) | Crystal structure of Influenza B polymerase bound to the vRNA promoter (FluB1 form) | Descriptor: | Influenza B vRNA promoter 3' end, Influenza B vRNA promoter 5' end, PA, ... | Authors: | Reich, S, Guilligay, D, Pflug, A, Cusack, S. | Deposit date: | 2014-10-26 | Release date: | 2014-11-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural insight into cap-snatching and RNA synthesis by influenza polymerase. Nature, 516, 2014
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5M3J
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![BU of 5m3j by Molmil](/molmil-images/mine/5m3j) | Influenza B polymerase bound to four heptad repeats of serine 5 phosphorylated Pol II CTD | Descriptor: | DNA-directed RNA polymerase subunit, Polymerase acidic protein, Polymerase basic protein 2, ... | Authors: | Lukarska, M, Pflug, A, Cusack, S. | Deposit date: | 2016-10-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis of an essential interaction between influenza polymerase and Pol II CTD. Nature, 541, 2017
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5M3H
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![BU of 5m3h by Molmil](/molmil-images/mine/5m3h) | Bat influenza A/H17N10 polymerase bound to four heptad repeats of serine 5 phosphorylated Pol II CTD | Descriptor: | PHOSPHATE ION, Polymerase acidic protein, Polymerase basic protein 2, ... | Authors: | Lukarska, M, Pflug, A, Cusack, S. | Deposit date: | 2016-10-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of an essential interaction between influenza polymerase and Pol II CTD. Nature, 541, 2017
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