8V8V
 
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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9BLG
 | | Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with PF-07284892 | | Descriptor: | (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Bester, S.M, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-04-30 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | SHP2 Inhibition Sensitizes Diverse Oncogene-Addicted Solid Tumors to Re-treatment with Targeted Therapy.
Cancer Discov, 13, 2023
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8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8W9A
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | Descriptor: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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7T8T
 | | CryoEM structure of PLCg1 | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma, CALCIUM ION | | Authors: | Endo-Streeter, S, Sondek, J. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | CryoEM structure of PLCg1
To Be Published
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4Z32
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4ZOP
 | | Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor | | Descriptor: | (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2015-05-06 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Co-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitorCo-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor
To Be Published
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7TVA
 | | Stat5a Core in complex with AK2292 | | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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7TVB
 | | Stat5A Core in Complex with AK305 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.653 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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7UY3
 | | Crystal structure of human Fgr tyrosine kinase in complex with TL02-59 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide, GLYCEROL, ... | | Authors: | Du, S, Alvarado, J.J, Smithgall, T.E. | | Deposit date: | 2022-05-06 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | ATP-site inhibitors induce unique conformations of the acute myeloid leukemia-associated Src-family kinase, Fgr.
Structure, 30, 2022
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7UY0
 | | Crystal structure of human Fgr tyrosine kinase in complex with A-419259 | | Descriptor: | 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, GLYCEROL, ... | | Authors: | Du, S, Alvarado, J.J, Smithgall, T.E. | | Deposit date: | 2022-05-06 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | ATP-site inhibitors induce unique conformations of the acute myeloid leukemia-associated Src-family kinase, Fgr.
Structure, 30, 2022
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4Y5W
 | | Transcription factor-DNA complex | | Descriptor: | DNA (5'-D(P*AP*TP*GP*GP*AP*TP*TP*TP*CP*CP*TP*AP*GP*GP*AP*AP*GP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*CP*TP*TP*CP*CP*TP*AP*GP*GP*AP*AP*AP*TP*CP*CP*AP*T)-3'), Signal transducer and activator of transcription 6 | | Authors: | Li, J, Niu, F, Ouyang, S, Liu, Z. | | Deposit date: | 2015-02-12 | | Release date: | 2016-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.104 Å) | | Cite: | Structural basis for DNA recognition by STAT6
Proc.Natl.Acad.Sci.USA, 113, 2016
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7UC6
 | | Stat5a Core in complex with Compound 12 | | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UBT
 | | Stat5a Core in complex with Compound 18 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-15 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UC7
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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4YKN
 | | Pi3K alpha lipid kinase with Active Site Inhibitor | | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | | Authors: | Elkins, P.A. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
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4Y5U
 | | Transcription factor | | Descriptor: | NICKEL (II) ION, Signal transducer and activator of transcription 6 | | Authors: | Li, J, Niu, F, Ouyang, S, Liu, Z. | | Deposit date: | 2015-02-12 | | Release date: | 2016-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.708 Å) | | Cite: | Structural basis for DNA recognition by STAT6
Proc.Natl.Acad.Sci.USA, 113, 2016
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6AMW
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6AMV
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6BMV
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504 | | Descriptor: | 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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6BMU
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244 | | Descriptor: | 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ... | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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6BN5
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2 | | Descriptor: | 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | | Deposit date: | 2017-11-16 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2.
Bioorg. Med. Chem., 25, 2017
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7VXG
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