7MYU
 
 | | BACE-1 in complex with compound #22 | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYI
 | | BACE-1 in complex with compound #6 | | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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8C1M
 | | Aurora A kinase in complex with TPX2-inhibitor 2 | | Descriptor: | 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C15
 | | Aurora A kinase in complex with TPX2-inhibitor 3 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1E
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1I
 | | Aurora A kinase in complex with TPX2-inhibitor 10 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1F
 | | Aurora A kinase in complex with TPX2-inhibitor 6 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.924 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1K
 | | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1G
 | | Aurora A kinase in complex with TPX2-inhibitor 7 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8F36
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8F37
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7LIR
 | | Structure of the invertebrate ALK GRD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALK tyrosine kinase receptor homolog scd-2, ... | | Authors: | Stayrook, S, Li, T, Klein, D.E. | | Deposit date: | 2021-01-27 | | Release date: | 2021-11-24 | | Last modified: | 2021-12-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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7LS0
 | | Structure of the Human ALK GRD bound to AUG | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALK tyrosine kinase receptor fused with ALK and LTK ligand 2, CITRIC ACID | | Authors: | Stayrook, S, Li, T, Klein, D.E. | | Deposit date: | 2021-02-17 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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7MK7
 | | Augmentor domain of augmentor-beta | | Descriptor: | ALK and LTK ligand 1,Maltodextrin-binding protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Krimmer, S.G, Reshetnyak, A.V, Puleo, D.E, Schlessinger, J. | | Deposit date: | 2021-04-21 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.42815185 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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7M6C
 | | Crystal structure of PLA2 from snake venom of peruvian Bothrops atrox | | Descriptor: | Basic phospholipase A2, LAURIC ACID | | Authors: | Leonardo, D.A, Chojnowski, G, Simpkin, A, Seifert-Davila, W, Vivas-Ruiz, D.E, Keegan, R, Rigden, D. | | Deposit date: | 2021-03-25 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM
Iucrj, 9, 2022
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7MFE
 | | Autoinhibited BRAF:(14-3-3)2 complex with the BRAF RBD resolved | | Descriptor: | 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf, ZINC ION | | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | | Deposit date: | 2021-04-09 | | Release date: | 2022-01-26 | | Last modified: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (4.07 Å) | | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
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8CKB
 | | Asymmetric reconstruction of the crAss001 virion | | Descriptor: | Auxiliary capsid protein gp36, Cargo protein 1 gp45, Head fiber dimer protein gp29, ... | | Authors: | Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.39 Å) | | Cite: | Structural atlas of the most abundant human gut virus
Nature
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7OB1
 | | OLIGOPEPTIDASE B FROM S. PROTEOMACULANS WITH MODIFIED HINGE | | Descriptor: | Oligopeptidase B, SPERMINE | | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Korzhenevskiy, D.A, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | | Deposit date: | 2021-04-20 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine.
Biology (Basel), 10, 2021
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8C14
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1D
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.115 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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8C1H
 | | Aurora A kinase in complex with TPX2-inhibitor 8 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 2024
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5L1W
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5L1V
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5L1R
 | | X-ray Structure of the Substrate-free Cytochrome P450 PntM | | Descriptor: | BICINE, PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase | | Authors: | Duan, L, Jogl, G, Cane, D.E. | | Deposit date: | 2016-07-29 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism.
J.Am.Chem.Soc., 138, 2016
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5L1O
 | | X-ray Structure of Cytochrome P450 PntM with Pentalenolactone F | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone F | | Authors: | Duan, L, Jogl, G, Cane, D.E. | | Deposit date: | 2016-07-29 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism.
J.Am.Chem.Soc., 138, 2016
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