5SXA
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![BU of 5sxa by Molmil](/molmil-images/mine/5sxa) | Crystal Structure of PI3Kalpha in complex with fragment 10 | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXI
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![BU of 5sxi by Molmil](/molmil-images/mine/5sxi) | Crystal Structure of PI3Kalpha in complex with fragment 13 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWG
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![BU of 5swg by Molmil](/molmil-images/mine/5swg) | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | Descriptor: | 1H-benzimidazol-2-amine, CATECHOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SX9
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![BU of 5sx9 by Molmil](/molmil-images/mine/5sx9) | Crystal Structure of PI3Kalpha in complex with fragment 14 | Descriptor: | 4,6-dimethylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.52 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXE
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![BU of 5sxe by Molmil](/molmil-images/mine/5sxe) | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | Descriptor: | 3-aminobenzonitrile, 4-bromo-1H-imidazole, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWT
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![BU of 5swt by Molmil](/molmil-images/mine/5swt) | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | Descriptor: | 3-fluoro-4-methoxyaniline, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXC
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![BU of 5sxc by Molmil](/molmil-images/mine/5sxc) | Crystal Structure of PI3Kalpha in complex with fragment 8 | Descriptor: | 5-FLUOROURACIL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SX8
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![BU of 5sx8 by Molmil](/molmil-images/mine/5sx8) | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | Descriptor: | 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXJ
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![BU of 5sxj by Molmil](/molmil-images/mine/5sxj) | Crystal Structure of PI3Kalpha in complex with fragment 29 | Descriptor: | BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXF
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![BU of 5sxf by Molmil](/molmil-images/mine/5sxf) | Crystal Structure of PI3Kalpha in complex with fragment 9 | Descriptor: | HYDROXYPHENYL PROPIONIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SXK
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![BU of 5sxk by Molmil](/molmil-images/mine/5sxk) | Crystal Structure of PI3Kalpha in complex with fragment 18 | Descriptor: | 2-methylbenzene-1,3-diamine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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6ATD
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![BU of 6atd by Molmil](/molmil-images/mine/6atd) | |
6AMW
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![BU of 6amw by Molmil](/molmil-images/mine/6amw) | |
2LQW
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![BU of 2lqw by Molmil](/molmil-images/mine/2lqw) | |
6AMV
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![BU of 6amv by Molmil](/molmil-images/mine/6amv) | |
6BMV
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![BU of 6bmv by Molmil](/molmil-images/mine/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
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![BU of 6bmu by Molmil](/molmil-images/mine/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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6BMX
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![BU of 6bmx by Molmil](/molmil-images/mine/6bmx) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844 | Descriptor: | 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, GLYCEROL, PHOSPHATE ION, ... | Authors: | Stams, T, Fodor, M. | Deposit date: | 2017-11-15 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.424 Å) | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018
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6BMW
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![BU of 6bmw by Molmil](/molmil-images/mine/6bmw) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and 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, 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 (2.1 Å) | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018
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6CRG
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![BU of 6crg by Molmil](/molmil-images/mine/6crg) | Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099 | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, SULFATE ION, ... | Authors: | Stams, T, Fodor, M. | Deposit date: | 2018-03-17 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition. Nat Commun, 9, 2018
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6CMR
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![BU of 6cmr by Molmil](/molmil-images/mine/6cmr) | Closed structure of active SHP2 mutant E76D bound to SHP099 inhibitor | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | Deposit date: | 2018-03-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2. Nat Commun, 9, 2018
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6CMS
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![BU of 6cms by Molmil](/molmil-images/mine/6cms) | Closed structure of active SHP2 mutant E76K bound to SHP099 inhibitor | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | Deposit date: | 2018-03-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2. Nat Commun, 9, 2018
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6C5X
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![BU of 6c5x by Molmil](/molmil-images/mine/6c5x) | Crystal Structure of SOCS1 in complex with ElonginB and ElonginC | Descriptor: | Elongin-B, Elongin-C, GP130 peptide fragment, ... | Authors: | Kershaw, N.J, Laktyushin, A, Babon, J.J. | Deposit date: | 2018-01-17 | Release date: | 2018-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.105 Å) | Cite: | The molecular basis of JAK/STAT inhibition by SOCS1. Nat Commun, 9, 2018
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6C7Y
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![BU of 6c7y by Molmil](/molmil-images/mine/6c7y) | Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Liau, N.P.D, Laktyushin, A, Lucet, I.S, Murphy, J.M, Yao, S, Callaghan, K, Nicola, N.A, Kershaw, N.J, Babon, J.J. | Deposit date: | 2018-01-23 | Release date: | 2018-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | The molecular basis of JAK/STAT inhibition by SOCS1. Nat Commun, 9, 2018
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6BN5
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![BU of 6bn5 by Molmil](/molmil-images/mine/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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