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1IJR
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BU of 1ijr by Molmil
Crystal structure of LCK SH2 complexed with nonpeptide phosphotyrosine mimetic
Descriptor: (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK
Authors:Kawahata, N.H, Yang, M.H, Luke, G.P, Shakespeare, W.C, Sundaramoorthi, R.
Deposit date:2001-04-27
Release date:2002-05-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A novel phosphotyrosine mimetic 4'-carboxymethyloxy-3'-phosphonophenylalanine (Cpp): exploitation in the design of nonpeptide inhibitors of pp60(Src) SH2 domain.
Bioorg.Med.Chem.Lett., 11, 2001
3OY3
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BU of 3oy3 by Molmil
Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589
Descriptor: 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide, Tyrosine-protein kinase ABL1
Authors:Zhou, T, Commodore, L, Huang, W.S, Wang, Y, Thomas, M, Keats, J, Xu, Q, Rivera, V, Shakespeare, W.C, Clackson, T, Dalgarno, D.C, Zhu, X.
Deposit date:2010-09-22
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance.
Chem.Biol.Drug Des., 77, 2011
3OXZ
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BU of 3oxz by Molmil
Crystal structure of ABL kinase domain bound with a DFG-out inhibitor AP24534
Descriptor: 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Tyrosine-protein kinase ABL1
Authors:Zhou, T, Huang, W.S, Wang, Y, Thomas, M, Keats, J, Xu, Q, Rivera, V, Shakespeare, W.C, Clackson, T, Dalgarno, D.C, Zhu, X.
Deposit date:2010-09-22
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance.
Chem.Biol.Drug Des., 77, 2011
4I9H
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BU of 4i9h by Molmil
Crystal structure of rabbit LDHA in complex with AP28669
Descriptor: 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol, L-lactate dehydrogenase A chain
Authors:Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
4I9N
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BU of 4i9n by Molmil
Crystal structure of rabbit LDHA in complex with AP28161 and AP28122
Descriptor: 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Kohlmann, A, Stephan, Z.G, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
7LGS
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BU of 7lgs by Molmil
Structure of EGFR_D770_N771insNPG/V948R in complex with covalent inhibitor Osimertinib.
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ...
Authors:Skene, R.J, Lane, W.
Deposit date:2021-01-21
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Mobocertinib (TAK-788): A Targeted Inhibitor of EGFR Exon 20 Insertion Mutants in Non-Small Cell Lung Cancer.
Cancer Discov, 11, 2021
6MX8
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BU of 6mx8 by Molmil
Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib
Descriptor: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor
Authors:Dougan, D.R, Zhou, T.
Deposit date:2018-10-30
Release date:2018-12-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
5EQY
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BU of 5eqy by Molmil
Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)
Descriptor: 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha
Authors:Zhou, T, Zhu, X, Dalgarno, D.C.
Deposit date:2015-11-13
Release date:2016-01-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
5EQE
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BU of 5eqe by Molmil
Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11)
Descriptor: Choline kinase alpha, [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
Authors:Zhou, T, Zhu, X, Dalgarno, D.C.
Deposit date:2015-11-12
Release date:2016-01-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
5EQP
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BU of 5eqp by Molmil
Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37)
Descriptor: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha
Authors:Zhou, T, Zhu, X, Dalgarno, D.C.
Deposit date:2015-11-13
Release date:2016-01-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
3IK3
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BU of 3ik3 by Molmil
AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance
Descriptor: 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Proto-oncogene tyrosine-protein kinase ABL1
Authors:Zhou, T.
Deposit date:2009-08-05
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:AP24534, a pan-BCR-ABL inhibitor for chronic myeloid leukemia, potently inhibits the T315I mutant and overcomes mutation-based resistance.
Cancer Cell, 16, 2009
3KF4
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BU of 3kf4 by Molmil
Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template
Descriptor: N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine, Tyrosine-protein kinase ABL1
Authors:Zhou, T.
Deposit date:2009-10-27
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template.
Chem.Biol.Drug Des., 75, 2010
3KFA
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BU of 3kfa by Molmil
Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template
Descriptor: 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide, Tyrosine-protein kinase ABL1
Authors:Zhou, T.
Deposit date:2009-10-27
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template.
Chem.Biol.Drug Des., 75, 2010
4I8X
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BU of 4i8x by Molmil
Crystal structure of rabbit LDHA in complex with AP27460
Descriptor: 6-phenylpyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-04
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
4I9U
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BU of 4i9u by Molmil
Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256
Descriptor: 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
7T4I
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BU of 7t4i by Molmil
Crystal Structure of wild type EGFR in complex with TAK-788
Descriptor: Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Authors:Skene, R.J, Lane, W.
Deposit date:2021-12-10
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
7T4J
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BU of 7t4j by Molmil
Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ...
Authors:Skene, R.J, Lane, W, Hu, Y.
Deposit date:2021-12-10
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022

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PDB entries from 2024-03-27

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