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5SXA
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BU of 5sxa by Molmil
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
5SXI
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BU of 5sxi by Molmil
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
5SWG
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BU of 5swg by Molmil
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
5SX9
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BU of 5sx9 by Molmil
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
5SXE
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BU of 5sxe by Molmil
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
5SWT
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BU of 5swt by Molmil
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
5SXC
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BU of 5sxc by Molmil
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
5SX8
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BU of 5sx8 by Molmil
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
5SXJ
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BU of 5sxj by Molmil
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
5SXF
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BU of 5sxf by Molmil
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
5SXK
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BU of 5sxk by Molmil
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
6ATD
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BU of 6atd by Molmil
Oxidized SHP2 forms a disulfide bond between Cys367 and Cys459
Descriptor: PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Page, R, Peti, W, Critton, D.A.
Deposit date:2017-08-28
Release date:2018-07-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Redox Regulation of a Gain-of-Function Mutation (N308D) in SHP2 Noonan Syndrome.
ACS Omega, 2, 2017
6AMW
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BU of 6amw by Molmil
Abl1b Regulatory Module 'Activating' conformation
Descriptor: Tyrosine-protein kinase ABL1
Authors:Kalodimos, C.G, Rossi, P, Saleh, T.
Deposit date:2017-08-11
Release date:2017-09-27
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Atomic view of the energy landscape in the allosteric regulation of Abl kinase.
Nat. Struct. Mol. Biol., 24, 2017
2LQW
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BU of 2lqw by Molmil
Solution structure of phosphorylated CRKL
Descriptor: Crk-like protein
Authors:Jankowski, W, Saleh, T, Kalodimos, C.
Deposit date:2012-03-16
Release date:2012-05-16
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Domain organization differences explain Bcr-Abl's preference for CrkL over CrkII.
Nat.Chem.Biol., 8, 2012
6AMV
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BU of 6amv by Molmil
Abl 1b Regulatory Module 'inhibiting state'
Descriptor: Tyrosine-protein kinase ABL1
Authors:Kalodimos, C.G, Saleh, T, Rossi, P.
Deposit date:2017-08-11
Release date:2017-09-27
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Atomic view of the energy landscape in the allosteric regulation of Abl kinase.
Nat. Struct. Mol. Biol., 24, 2017
6BMV
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BU of 6bmv by Molmil
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
6BMU
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BU of 6bmu by Molmil
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
6BMX
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BU of 6bmx by Molmil
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
6BMW
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BU of 6bmw by Molmil
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
6CRG
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BU of 6crg by Molmil
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
6CMR
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BU of 6cmr by Molmil
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
6CMS
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BU of 6cms by Molmil
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
6C5X
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BU of 6c5x by Molmil
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
6C7Y
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BU of 6c7y by Molmil
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
6BN5
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BU of 6bn5 by Molmil
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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