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: | 2024-09-25 | | 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., 67, 2024
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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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 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: | 2024-09-25 | | 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., 67, 2024
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5B2H
 | | Crystal structure of HA33 from Clostridium botulinum serotype C strain Yoichi | | Descriptor: | HA-33, TRIETHYLENE GLYCOL | | Authors: | Akiyama, T, Hayashi, S, Matsumoto, T, Hasegawa, K, Yamano, A, Suzuki, T, Niwa, K, Watanabe, T, Sagane, Y, Yajima, S. | | Deposit date: | 2016-01-15 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational divergence in the HA-33/HA-17 trimer of serotype C and D botulinum toxin complex
Biochem.Biophys.Res.Commun., 476, 2016
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5HFE
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5HDY
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6B5V
 | | Structure of TRPV5 in complex with econazole | | Descriptor: | 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, CALCIUM ION, Transient receptor potential cation channel subfamily V member 5 | | Authors: | Hughes, T.E.T, Lodowski, D.T, Huynh, K.W, Yazici, A, del Rosario, J, Kapoor, A, Basak, S, Samanta, A, Chakrapani, S, Zhou, Z.H, Filizola, M, Rohacs, T, Han, S, Moiseenkova-Bell, V.Y. | | Deposit date: | 2017-09-29 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structural basis of TRPV5 channel inhibition by econazole revealed by cryo-EM.
Nat. Struct. Mol. Biol., 25, 2018
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7JRC
 | | Phospholipase D engineered mutant in complex with phosphate | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Vrielink, A, Samantha, A. | | Deposit date: | 2020-08-12 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structures of an engineered phospholipase D with specificity for secondary alcohol transphosphatidylation: insights into plasticity of substrate binding and activation.
Biochem.J., 478, 2021
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7JRV
 | | Phospholipase D engineered mutant bound to phosphatidic acid (30 minute soak) | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Vrielink, A, Samantha, A. | | Deposit date: | 2020-08-13 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structures of an engineered phospholipase D with specificity for secondary alcohol transphosphatidylation: insights into plasticity of substrate binding and activation.
Biochem.J., 478, 2021
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7JRB
 | | Phospholipase D engineered mutant | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Phospholipase D | | Authors: | Vrielink, A, Samantha, A. | | Deposit date: | 2020-08-12 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Structures of an engineered phospholipase D with specificity for secondary alcohol transphosphatidylation: insights into plasticity of substrate binding and activation.
Biochem.J., 478, 2021
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7JRW
 | | Phospholipase D engineered mutant bound to phosphatidic acid (5 day soak) | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Vrielink, A, Samantha, A. | | Deposit date: | 2020-08-13 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structures of an engineered phospholipase D with specificity for secondary alcohol transphosphatidylation: insights into plasticity of substrate binding and activation.
Biochem.J., 478, 2021
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7JS5
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7JS7
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7JRU
 | | Phospholipase D engineered mutant bound to phosphatidic acid (8 hour soak) | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Vrielink, A, Samantha, A. | | Deposit date: | 2020-08-13 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structures of an engineered phospholipase D with specificity for secondary alcohol transphosphatidylation: insights into plasticity of substrate binding and activation.
Biochem.J., 478, 2021
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5HEB
 | | The third PDZ domain from the synaptic protein PSD-95 in complex with a C-terminal peptide derived from CRIPT | | Descriptor: | Cysteine-rich PDZ-binding protein, Disks large homolog 4, GLYCEROL | | Authors: | White, K.I, Raman, A.S, Ranganathan, R. | | Deposit date: | 2016-01-05 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Origins of Allostery and Evolvability in Proteins: A Case Study.
Cell(Cambridge,Mass.), 166, 2016
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5HED
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5HFB
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5HFF
 | | The third PDZ domain from the synaptic protein PSD-95 (G330T, H372A double mutant) in complex with a mutant C-terminal peptide derived from CRIPT (T-2F) | | Descriptor: | Cysteine-rich PDZ-binding protein, Disks large homolog 4, GLYCEROL | | Authors: | White, K.I, Raman, A.S, Ranganathan, R. | | Deposit date: | 2016-01-06 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Origins of Allostery and Evolvability in Proteins: A Case Study.
Cell(Cambridge,Mass.), 166, 2016
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5HF1
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5HFC
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