8VQ4
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![BU of 8vq4 by Molmil](/molmil-images/mine/8vq4) | CDK2-CyclinE1 in complex with allosteric inhibitor I-125A. | Descriptor: | (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | Deposit date: | 2024-01-17 | Release date: | 2024-01-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Expanding the ligandable proteome by paralog hopping with covalent probes. Biorxiv, 2024
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8VQ3
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![BU of 8vq3 by Molmil](/molmil-images/mine/8vq3) | CDK2-CyclinE1 in complex with allosteric inhibitor I-198. | Descriptor: | (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | Deposit date: | 2024-01-17 | Release date: | 2024-01-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Expanding the ligandable proteome by paralog hopping with covalent probes. Biorxiv, 2024
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3UJ9
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![BU of 3uj9 by Molmil](/molmil-images/mine/3uj9) | Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with phosphocholine | Descriptor: | PHOSPHOCHOLINE, Phosphoethanolamine N-methyltransferase | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJB
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![BU of 3ujb by Molmil](/molmil-images/mine/3ujb) | Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with SAH and phosphoethanolamine | Descriptor: | PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER, Phosphoethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.521 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJD
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![BU of 3ujd by Molmil](/molmil-images/mine/3ujd) | Phosphoethanolamine methyltransferase mutant (Y19F) from Plasmodium falciparum in complex with phosphocholine | Descriptor: | PHOSPHOCHOLINE, Phosphoethanolamine N-methyltransferase | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJ6
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![BU of 3uj6 by Molmil](/molmil-images/mine/3uj6) | SeMet Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with SAM and PO4 | Descriptor: | PHOSPHATE ION, Phosphoethanolamine N-methyltransferase, S-ADENOSYLMETHIONINE | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2012-03-21 | Method: | X-RAY DIFFRACTION (1.974 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJ8
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![BU of 3uj8 by Molmil](/molmil-images/mine/3uj8) | Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with sinefungin and PO4 | Descriptor: | PHOSPHATE ION, Phosphoethanolamine N-methyltransferase, SINEFUNGIN | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.351 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJC
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![BU of 3ujc by Molmil](/molmil-images/mine/3ujc) | Phosphoethanolamine methyltransferase mutant (H132A) from Plasmodium falciparum in complex with phosphocholine | Descriptor: | PHOSPHOCHOLINE, Phosphoethanolamine N-methyltransferase | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJ7
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![BU of 3uj7 by Molmil](/molmil-images/mine/3uj7) | Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with SAM and PO4 | Descriptor: | PHOSPHATE ION, Phosphoethanolamine N-methyltransferase, S-ADENOSYLMETHIONINE | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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3UJA
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![BU of 3uja by Molmil](/molmil-images/mine/3uja) | Phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with phosphoethanolamine | Descriptor: | PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER, Phosphoethanolamine N-methyltransferase | Authors: | Lee, S.G, Kim, Y, Alpert, T.D, Nagata, A, Jez, J.M. | Deposit date: | 2011-11-07 | Release date: | 2011-11-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.466 Å) | Cite: | Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target. J.Biol.Chem., 287, 2012
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7KJS
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![BU of 7kjs by Molmil](/molmil-images/mine/7kjs) | Crystal structure of CDK2/cyclin E in complex with PF-06873600 | Descriptor: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | McTigue, M.A, He, Y, Ferre, R.A. | Deposit date: | 2020-10-26 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer. J.Med.Chem., 64, 2021
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5L2I
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![BU of 5l2i by Molmil](/molmil-images/mine/5l2i) | The X-ray co-crystal structure of human CDK6 and Palbociclib. | Descriptor: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-01 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2S
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![BU of 5l2s by Molmil](/molmil-images/mine/5l2s) | The X-ray co-crystal structure of human CDK6 and Abemaciclib. | Descriptor: | Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2W
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![BU of 5l2w by Molmil](/molmil-images/mine/5l2w) | The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1, ... | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2T
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![BU of 5l2t by Molmil](/molmil-images/mine/5l2t) | The X-ray co-crystal structure of human CDK6 and Ribociclib. | Descriptor: | 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5HG9
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![BU of 5hg9 by Molmil](/molmil-images/mine/5hg9) | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG7
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![BU of 5hg7 by Molmil](/molmil-images/mine/5hg7) | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-01-27 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG8
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![BU of 5hg8 by Molmil](/molmil-images/mine/5hg8) | EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG5
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![BU of 5hg5 by Molmil](/molmil-images/mine/5hg5) | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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6CZ2
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![BU of 6cz2 by Molmil](/molmil-images/mine/6cz2) | |
6D1Y
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![BU of 6d1y by Molmil](/molmil-images/mine/6d1y) | Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor | Descriptor: | 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6D1Z
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![BU of 6d1z by Molmil](/molmil-images/mine/6d1z) | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ... | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6D20
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![BU of 6d20 by Molmil](/molmil-images/mine/6d20) | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6CZ4
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![BU of 6cz4 by Molmil](/molmil-images/mine/6cz4) | Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, Protein-tyrosine kinase 6 | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | Deposit date: | 2018-04-07 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers. PLoS ONE, 13, 2018
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6CZ3
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![BU of 6cz3 by Molmil](/molmil-images/mine/6cz3) | Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone | Descriptor: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, ACETATE ION, POTASSIUM ION, ... | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | Deposit date: | 2018-04-07 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers. PLoS ONE, 13, 2018
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