8AAA
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![BU of 8aaa by Molmil](/molmil-images/mine/8aaa) | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-06-30 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
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7ZWG
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![BU of 7zwg by Molmil](/molmil-images/mine/7zwg) | The Crystal structure of RO4493940 bound to CK2alpha | Descriptor: | (5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-05-19 | Release date: | 2023-05-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol., 20, 2024
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7ZWE
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![BU of 7zwe by Molmil](/molmil-images/mine/7zwe) | The Crystal structure of GW8695 bound to CK2alpha | Descriptor: | 7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-05-19 | Release date: | 2023-05-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol., 20, 2024
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2ARP
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![BU of 2arp by Molmil](/molmil-images/mine/2arp) | Activin A in complex with Fs12 fragment of follistatin | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Follistatin, GLYCEROL, ... | Authors: | Harrington, A.E, Morris-Triggs, S.A, Ruotolo, B.T, Robinson, C.V, Ohnuma, S, Hyvonen, M. | Deposit date: | 2005-08-21 | Release date: | 2006-03-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the inhibition of activin signalling by follistatin Embo J., 25, 2006
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2ARV
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![BU of 2arv by Molmil](/molmil-images/mine/2arv) | Structure of human Activin A | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, GLYCEROL, Inhibin beta A chain, ... | Authors: | Harrington, A.E, Morris-Triggs, S.A, Ruotolo, B.T, Robinson, C.V, Ohnuma, S, Hyvonen, M. | Deposit date: | 2005-08-22 | Release date: | 2006-03-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the inhibition of activin signalling by follistatin Embo J., 25, 2006
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2VQR
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![BU of 2vqr by Molmil](/molmil-images/mine/2vqr) | Crystal structure of a phosphonate monoester hydrolase from rhizobium leguminosarum: a new member of the alkaline phosphatase superfamily | Descriptor: | ACETATE ION, CALCIUM ION, MANGANESE (II) ION, ... | Authors: | Jonas, S, Hyvonen, M, Hollfelder, F. | Deposit date: | 2008-03-18 | Release date: | 2008-09-30 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | A New Member of the Alkaline Phosphatase Superfamily with a Formylglycine Nucleophile: Structural and Kinetic Characterisation of a Phosphonate Monoester Hydrolase/Phosphodiesterase from Rhizobium Leguminosarum. J.Mol.Biol., 384, 2008
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1LR9
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![BU of 1lr9 by Molmil](/molmil-images/mine/1lr9) | |
1LR8
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![BU of 1lr8 by Molmil](/molmil-images/mine/1lr8) | |
5OBR
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![BU of 5obr by Molmil](/molmil-images/mine/5obr) | Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | Descriptor: | 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A, ... | Authors: | Rossmann, M, Janecek, M, Hyvonen, M. | Deposit date: | 2017-06-29 | Release date: | 2017-08-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chem. Commun. (Camb.), 53, 2017
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8BN1
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![BU of 8bn1 by Molmil](/molmil-images/mine/8bn1) | The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2, ... | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-11-11 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8B9P
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![BU of 8b9p by Molmil](/molmil-images/mine/8b9p) | ACE2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-06 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8BFW
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![BU of 8bfw by Molmil](/molmil-images/mine/8bfw) | The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-27 | Release date: | 2023-10-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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5DN3
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![BU of 5dn3 by Molmil](/molmil-images/mine/5dn3) | Aurora A in complex with ATP and AA35. | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | Deposit date: | 2015-09-09 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DR2
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![BU of 5dr2 by Molmil](/molmil-images/mine/5dr2) | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DT4
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![BU of 5dt4 by Molmil](/molmil-images/mine/5dt4) | Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-17 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DR9
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![BU of 5dr9 by Molmil](/molmil-images/mine/5dr9) | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DPV
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![BU of 5dpv by Molmil](/molmil-images/mine/5dpv) | Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-14 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.285 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DT0
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![BU of 5dt0 by Molmil](/molmil-images/mine/5dt0) | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-17 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DNR
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![BU of 5dnr by Molmil](/molmil-images/mine/5dnr) | Aurora A Kinase in complex with ATP in space group P41212 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | Deposit date: | 2015-09-10 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DR6
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![BU of 5dr6 by Molmil](/molmil-images/mine/5dr6) | Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.534 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5OBJ
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![BU of 5obj by Molmil](/molmil-images/mine/5obj) | Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP | Descriptor: | 2-(3-fluorophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Rossmann, M, Janecek, M, Hyvonen, M. | Deposit date: | 2017-06-28 | Release date: | 2017-08-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chem. Commun. (Camb.), 53, 2017
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8C15
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![BU of 8c15 by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agents To be published
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5DOS
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![BU of 5dos by Molmil](/molmil-images/mine/5dos) | Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-11 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DT3
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![BU of 5dt3 by Molmil](/molmil-images/mine/5dt3) | Aurora A Kinase in Complex with ATP in Space Group P6122 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-17 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5DRD
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![BU of 5drd by Molmil](/molmil-images/mine/5drd) | Aurora A Kinase in Complex with ATP in Space Group P6122 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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