5SX9
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SXE
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SXC
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SX8
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SXJ
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SXF
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5SXK
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![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
|
|
5H09
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5h09 by Molmil](/molmil-images/mine/5h09) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | 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 (1.945 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
|
|
5H0B
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5h0b by Molmil](/molmil-images/mine/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
|
|
5H0H
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5h0h by Molmil](/molmil-images/mine/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
|
|
5H0G
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5h0g by Molmil](/molmil-images/mine/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
|
|
5H0E
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5h0e by Molmil](/molmil-images/mine/5h0e) | 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-methylpentanamide | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-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 (2.1 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
|
|
5TNW
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5tnw by Molmil](/molmil-images/mine/5tnw) | Phospholipase C gamma-1 C-terminal SH2 domain | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | Authors: | Wuttke, D.S, McKercher, M.A. | Deposit date: | 2016-10-14 | Release date: | 2017-04-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Multimodal Recognition of Diverse Peptides by the C-Terminal SH2 Domain of Phospholipase C-gamma 1 Protein. Biochemistry, 56, 2017
|
|
5TO4
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5to4 by Molmil](/molmil-images/mine/5to4) | |
5TQ1
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5tq1 by Molmil](/molmil-images/mine/5tq1) | |
5TQS
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5tqs by Molmil](/molmil-images/mine/5tqs) | |
5M6U
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5m6u by Molmil](/molmil-images/mine/5m6u) | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | Deposit date: | 2016-10-26 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases. ACS Med Chem Lett, 8, 2017
|
|
5TYI
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5tyi by Molmil](/molmil-images/mine/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
|
|
5U06
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5u06 by Molmil](/molmil-images/mine/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
|
|
5U1Q
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5u1q by Molmil](/molmil-images/mine/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
|
|
5MO4
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5mo4 by Molmil](/molmil-images/mine/5mo4) | |
5MTJ
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5mtj by Molmil](/molmil-images/mine/5mtj) | Yes1-SH2 in complex with monobody Mb(Yes_1) | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Monobody Mb(Yes_1), SULFATE ION, ... | Authors: | Sha, F, Kukenshoner, T, Koide, S, Hantschel, O. | Deposit date: | 2017-01-09 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Selective Targeting of SH2 Domain-Phosphotyrosine Interactions of Src Family Tyrosine Kinases with Monobodies. J. Mol. Biol., 429, 2017
|
|
5MTN
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5mtn by Molmil](/molmil-images/mine/5mtn) | Monobody Mb(Lck_1) bound to Lck-Sh2 | Descriptor: | Monobody Mb(Lck_1), SULFATE ION, Tyrosine-protein kinase Lck | Authors: | Pojer, F, Kukenshoner, T, Koide, S, Hantschel, O. | Deposit date: | 2017-01-10 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Selective Targeting of SH2 Domain-Phosphotyrosine Interactions of Src Family Tyrosine Kinases with Monobodies. J. Mol. Biol., 429, 2017
|
|
5MTM
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5mtm by Molmil](/molmil-images/mine/5mtm) | Monobody Mb(Lck_3) bound to Lck-SH2 domain | Descriptor: | Monobody Mb(Lck_3), Tyrosine-protein kinase Lck, ZINC ION | Authors: | Pojer, F, Kukenshoner, T, Koide, S, Hantschel, O. | Deposit date: | 2017-01-10 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.405 Å) | Cite: | Selective Targeting of SH2 Domain-Phosphotyrosine Interactions of Src Family Tyrosine Kinases with Monobodies. J. Mol. Biol., 429, 2017
|
|
5UK8
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5uk8 by Molmil](/molmil-images/mine/5uk8) | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Mamo, M, Elling, R.A. | Deposit date: | 2017-01-20 | Release date: | 2017-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
|
|