6C1C
 
 | | FGFR1 kinase complex with inhibitor SN37116 | | Descriptor: | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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6C1B
 | | FGFR1 kinase complex with inhibitor SN37118 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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6C18
 | | FGFR1 kinase complex with inhibitor SN37115 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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6C19
 | | FGFR1 kinase complex with inhibitor SN36985 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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6YKG
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4HD0
 | | Mre11 ATLD17/18 mutation retains Tel1/ATM activity but blocks DNA double-strand break repair | | Descriptor: | DNA double-strand break repair protein Mre11, MANGANESE (II) ION | | Authors: | Limbo, O, Moiani, D, Kertokalio, A, Wyman, C, Tainer, J.A, Russell, P. | | Deposit date: | 2012-10-01 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mre11 ATLD17/18 mutation retains Tel1/ATM activity but blocks DNA double-strand break repair.
Nucleic Acids Res., 40, 2012
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2LYM
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3JBZ
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3LYM
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5ECG
 | | Crystal structure of the BRCT domains of 53BP1 in complex with p53 and H2AX-pSer139 (gammaH2AX) | | Descriptor: | Cellular tumor antigen p53, SEP-GLN-GLU-TYR, Tumor suppressor p53-binding protein 1, ... | | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | | Deposit date: | 2015-10-20 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | ATM Localization and Heterochromatin Repair Depend on Direct Interaction of the 53BP1-BRCT2 Domain with gamma H2AX.
Cell Rep, 13, 2015
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7LIN
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7LIO
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7LIQ
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7LIP
 | | X-ray structure of SPOP MATH domain (D140G) | | Descriptor: | SULFATE ION, Speckle-type POZ protein | | Authors: | Botuyan, M.V, Cui, G, Mer, G. | | Deposit date: | 2021-01-27 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | ATM-phosphorylated SPOP contributes to 53BP1 exclusion from chromatin during DNA replication.
Sci Adv, 7, 2021
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7N5B
 | | Structure of AtAtm3 in the outward-facing conformation | | Descriptor: | ABC transporter B family member 25, mitochondrial, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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7N58
 | | Structure of AtAtm3 in the inward-facing conformation | | Descriptor: | ABC transporter B family member 25, mitochondrial | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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7N59
 | | Structure of AtAtm3 in the inward-facing conformation with GSSG bound | | Descriptor: | ABC transporter B family member 25, mitochondrial, OXIDIZED GLUTATHIONE DISULFIDE | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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7N5A
 | | Structure of AtAtm3 in the closed conformation | | Descriptor: | ABC transporter B family member 25, mitochondrial, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.95 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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4UWF
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWG
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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7Y01
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6ZJZ
 | | Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile, FORMIC ACID, ... | | Authors: | Musil, D, Lehman, M, Strauss, J. | | Deposit date: | 2020-06-29 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity.
J.Pharmacol.Exp.Ther., 376, 2021
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5KE0
 | | Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers | | Descriptor: | 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Lim, J. | | Deposit date: | 2016-06-09 | | Release date: | 2016-07-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.
J.Med.Chem., 59, 2016
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6FX0
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8DI4
 | | Discovery of MK-8189, a highly potent and selective PDE10A inhibitor for the treatment of schizophrenia | | Descriptor: | 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Hayes, R.P, Yan, Y. | | Deposit date: | 2022-06-28 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.016 Å) | | Cite: | Discovery of MK-8189, a Highly Potent and Selective PDE10A Inhibitor for the Treatment of Schizophrenia.
J.Med.Chem., 66, 2023
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