8SGI
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![BU of 8sgi by Molmil](/molmil-images/mine/8sgi) | Cryo-EM structure of human NCX1 in complex with SEA0400 | Descriptor: | 2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline, CALCIUM ION, Fab heavy chain, ... | Authors: | Xue, J, Jiang, Y. | Deposit date: | 2023-04-12 | Release date: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural mechanisms of human cardiac sodium calcium exchanger NCX1 To Be Published
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6MHB
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![BU of 6mhb by Molmil](/molmil-images/mine/6mhb) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6MHD
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![BU of 6mhd by Molmil](/molmil-images/mine/6mhd) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6MHC
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![BU of 6mhc by Molmil](/molmil-images/mine/6mhc) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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9AXC
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![BU of 9axc by Molmil](/molmil-images/mine/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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9AYA
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![BU of 9aya by Molmil](/molmil-images/mine/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
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![BU of 9axa by Molmil](/molmil-images/mine/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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9AY7
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![BU of 9ay7 by Molmil](/molmil-images/mine/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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9AXH
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![BU of 9axh by Molmil](/molmil-images/mine/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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9AXX
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![BU of 9axx by Molmil](/molmil-images/mine/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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9AXM
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![BU of 9axm by Molmil](/molmil-images/mine/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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9AXY
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![BU of 9axy by Molmil](/molmil-images/mine/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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7RRD
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![BU of 7rrd by Molmil](/molmil-images/mine/7rrd) | IDO1 IN COMPLEX WITH COMPOUND S-1 | Descriptor: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing To Be Published
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7R1U
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![BU of 7r1u by Molmil](/molmil-images/mine/7r1u) | Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the WZ16 inhibitor | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Klima, M, Boura, E, Li, F, Yazdi, A.K, Vedadi, M. | Deposit date: | 2022-02-03 | Release date: | 2022-06-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of SARS-CoV-2 nsp10-nsp16 in complex with small molecule inhibitors, SS148 and WZ16. Protein Sci., 31, 2022
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7R1T
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![BU of 7r1t by Molmil](/molmil-images/mine/7r1t) | Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the SS148 inhibitor | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Klima, M, Boura, E, Li, F, Yazdi, A.K, Vedadi, M. | Deposit date: | 2022-02-03 | Release date: | 2022-06-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of SARS-CoV-2 nsp10-nsp16 in complex with small molecule inhibitors, SS148 and WZ16. Protein Sci., 31, 2022
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7RRC
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![BU of 7rrc by Molmil](/molmil-images/mine/7rrc) | IDO1 IN COMPLEX WITH COMPOUND 14 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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7RRB
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![BU of 7rrb by Molmil](/molmil-images/mine/7rrb) | IDO1 IN COMPLEX WITH COMPOUND 9 | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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1OQF
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![BU of 1oqf by Molmil](/molmil-images/mine/1oqf) | Crystal structure of the 2-methylisocitrate lyase | Descriptor: | 2-methylisocitrate lyase | Authors: | Liu, S, Lu, Z, Dunaway-Mariano, D, Herzberg, O, Structure 2 Function Project (S2F) | Deposit date: | 2003-03-08 | Release date: | 2004-04-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal structures of 2-methylisocitrate lyase in complex with product and with isocitrate inhibitor provide insight into lyase substrate specificity, catalysis and evolution. Biochemistry, 44, 2005
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1RE1
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![BU of 1re1 by Molmil](/molmil-images/mine/1re1) | |
1RHK
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![BU of 1rhk by Molmil](/molmil-images/mine/1rhk) | |
1RHM
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![BU of 1rhm by Molmil](/molmil-images/mine/1rhm) | |
1RHR
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![BU of 1rhr by Molmil](/molmil-images/mine/1rhr) | |
6CJG
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![BU of 6cjg by Molmil](/molmil-images/mine/6cjg) | Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46 | Descriptor: | 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-02-26 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.851 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase. J. Med. Chem., 61, 2018
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6CWO
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![BU of 6cwo by Molmil](/molmil-images/mine/6cwo) | |
6CWQ
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![BU of 6cwq by Molmil](/molmil-images/mine/6cwq) | |