5H0H
 
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5H0G
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5H0B
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5VKL
 | | SPT6 tSH2-RPB1 1476-1500 pS1493 | | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, Transcription elongation factor SPT6 | | Authors: | Sdano, M.A, Whitby, F.G, Hill, C.P. | | Deposit date: | 2017-04-21 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | A novel SH2 recognition mechanism recruits Spt6 to the doubly phosphorylated RNA polymerase II linker at sites of transcription.
Elife, 6, 2017
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5TYI
 | | Grb7 SH2 with bicyclic peptide containing pY mimetic | | Descriptor: | Growth factor receptor-bound protein 7, Peptide inhibitor | | Authors: | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2016-11-20 | | Release date: | 2017-11-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
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5U1Q
 | | Grb7-SH2 with bicyclic peptide inhibitor | | Descriptor: | CHLORIDE ION, Growth factor receptor-bound protein 7, LYS-PHE-GLU-GLY-TYR-ASP-ASN-GLU-CST | | Authors: | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
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5U06
 | | Grb7-SH2 with bicyclic peptide inhibitor containing a pY mimetic | | Descriptor: | Growth factor receptor-bound protein 7, POTASSIUM ION, bicyclic peptide inhibitor: LYS-PHE-GLU-GLY-CMF-ASP-ASN-GLU-CST | | Authors: | Watson, G.M, Wilce, J.A. | | Deposit date: | 2016-11-22 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
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5W3R
 | | SH2B1 SH2 Domain | | Descriptor: | PHENOL, PHOSPHATE ION, SH2B adapter protein 1 | | Authors: | McKercher, M.A, Wuttke, D.S. | | Deposit date: | 2017-06-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.386 Å) | | Cite: | Diversity in peptide recognition by the SH2 domain of SH2B1.
Proteins, 86, 2018
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5XZR
 | | The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9b | | Descriptor: | 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Li, D, Xie, J, Zhu, J, Liu, C. | | Deposit date: | 2017-07-13 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Allosteric Inhibitors of SHP2 with Therapeutic Potential for Cancer Treatment.
J. Med. Chem., 60, 2017
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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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6F3F
 | | Autoinhibited Src kinase bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase | | Authors: | von Raussendorf, F, Leonard, T.A. | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41795778 Å) | | Cite: | A switch in nucleotide affinity governs activation of the Src and Tec family kinases.
Sci Rep, 7, 2017
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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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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
 | | 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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6BMR
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244 | | Descriptor: | 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, 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 (2.205 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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6BMY
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and 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, 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 (2.09 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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5XGH
 | | Crystal structure of PI3K complex with an inhibitor | | Descriptor: | 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Song, K, Yang, X, Zhao, Y, Jian, Z. | | Deposit date: | 2017-04-13 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | New Insights into PI3K Inhibitor Design using X-ray Structures of PI3K alpha Complexed with a Potent Lead Compound.
Sci Rep, 7, 2017
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5XGI
 | | Crystal structure of PI3K complex with an inhibitor | | Descriptor: | 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, HEXAETHYLENE GLYCOL, ... | | Authors: | Song, K, Yang, X, Zhao, Y, Jian, Z. | | Deposit date: | 2017-04-13 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Crystal structure of PI3K complex with an inhibitor
To Be Published
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5XGJ
 | | Crystal structure of PI3K complex with an inhibitor | | Descriptor: | 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | Authors: | Song, K, Yang, X, Zhao, Y, Jian, Z. | | Deposit date: | 2017-04-13 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Crystal structure of PI3K complex with an inhibitor
To Be Published
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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
 | | 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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6ATD
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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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6CRF
 | | Crystal Structure of Shp2 E76K GOF Mutant in the Open Conformation | | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2018-03-17 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.62 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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