9AY7
| Crystal structure of CRAF/MEK1 complex with NST-628 and inactive RAF | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AYA
| Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXA
| CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 | Descriptor: | 14-3-3 protein sigma, Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, ... | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXC
| Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (4.16 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXH
| Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXM
| Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXX
| Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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9AXY
| Crystal structure of BRAF/MEK complex with NST-628 and inactive RAF | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers. Cancer Discov, 2024
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8Y1R
| in situ room temperature Laue crystallography | Descriptor: | Lysozyme C | Authors: | Wang, Z.J, Wang, S.S, Pan, Q.Y, Yu, L, Su, Z.H, Yang, T.Y, Wang, Y.Z, Zhang, W.Z, Hao, Q, Gao, X.Y. | Deposit date: | 2024-01-25 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | BL03HB: Laue crystallography beamline at SSRF To Be Published
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8VSG
| SARS-CoV-2 main protease with covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Bell, J.A, Bandera, A.M. | Deposit date: | 2024-01-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity. Bioorg.Med.Chem., 103, 2024
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8XMN
| Voltage-gated sodium channel Nav1.7 variant M2 | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, N, Li, Z, Wu, Q, Huang, G. | Deposit date: | 2023-12-27 | Release date: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Dissection of the structure-function relationship of Na v channels. Proc.Natl.Acad.Sci.USA, 121, 2024
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8XMO
| Voltage-gated sodium channel Nav1.7 variant M4 | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, N, Li, Z, Wu, Q, Huang, G. | Deposit date: | 2023-12-27 | Release date: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | Dissection of the structure-function relationship of Na v channels. Proc.Natl.Acad.Sci.USA, 121, 2024
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8XMM
| Voltage-gated sodium channel Nav1.7 variant M9 | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Yan, N, Li, Z, Wu, Q, Huang, G. | Deposit date: | 2023-12-27 | Release date: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Dissection of the structure-function relationship of Na v channels. Proc.Natl.Acad.Sci.USA, 121, 2024
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8VFU
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8XGW
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8XFY
| The Crystal Structure of RSK2 from Biortus. | Descriptor: | 2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol, Ribosomal protein S6 kinase alpha-3 | Authors: | Wang, F, Cheng, W, Lv, Z, Lin, D, Pan, W. | Deposit date: | 2023-12-14 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The Crystal Structure of RSK2 from Biortus. To Be Published
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8XEQ
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8V8U
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | 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, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, 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 (2.93 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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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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8V8H
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | 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, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | 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 (3.58 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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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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8X7X
| Crystal structure of SADS-CoV fusion core | Descriptor: | CHLORIDE ION, HR1, HR2 | Authors: | Yan, L. | Deposit date: | 2023-11-26 | Release date: | 2024-02-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal Structures of Fusion Cores from CCoV-HuPn-2018 and SADS-CoV. Viruses, 16, 2024
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8X5L
| The Crystal Structure of PRKACA from Biortus. | Descriptor: | (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Wang, F, Cheng, W, Lv, Z, Lin, D, Pan, W. | Deposit date: | 2023-11-17 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The Crystal Structure of PRKACA from Biortus. To Be Published
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8X2T
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