5KYK
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![BU of 5kyk by Molmil](/molmil-images/mine/5kyk) | Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs | Descriptor: | 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine, GTPase KRas | Authors: | Xiong, Y, Lu, J, Hunter, J, Li, L, Scott, D, Manandhar, A, Gondi, S, Westover, K.D, Gray, N.S. | Deposit date: | 2016-07-21 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Covalent Guanosine Mimetic Inhibitors of G12C KRAS. ACS Med Chem Lett, 8, 2017
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5LB2
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![BU of 5lb2 by Molmil](/molmil-images/mine/5lb2) | Apo-structure of humanised RadA-mutant humRadA2 | Descriptor: | DNA repair and recombination protein RadA | Authors: | Marsh, M, Fischer, G, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-06-15 | Release date: | 2016-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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4UQO
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![BU of 4uqo by Molmil](/molmil-images/mine/4uqo) | RADA C-TERMINAL ATPASE DOMAIN FROM PYROCOCCUS FURIOSUS BOUND TO ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA REPAIR AND RECOMBINATION PROTEIN RADA, MAGNESIUM ION, ... | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2014-06-24 | Release date: | 2015-01-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides FEBS Open Bio, 6, 2016
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8C14
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![BU of 8c14 by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1D
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![BU of 8c1d by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.115 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1H
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![BU of 8c1h by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1M
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![BU of 8c1m by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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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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8C1E
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![BU of 8c1e by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.798 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1I
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![BU of 8c1i by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1F
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![BU of 8c1f by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (1.924 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1K
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![BU of 8c1k by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1G
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![BU of 8c1g by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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5A9D
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![BU of 5a9d by Molmil](/molmil-images/mine/5a9d) | Crystal structure of the extracellular domain of PepT1 | Descriptor: | GLYCEROL, SOLUTE CARRIER FAMILY 15 MEMBER 1 | Authors: | Beale, J.H, Bird, L.E, Owens, R.J, Newstead, S. | Deposit date: | 2015-07-20 | Release date: | 2015-09-09 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of the Extracellular Domain from Pept1 and Pept2 Provide Novel Insights Into Mammalian Peptide Transport Structure, 23, 2015
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1UPF
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![BU of 1upf by Molmil](/molmil-images/mine/1upf) | STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V BOUND TO THE DRUG 5-FLUOROURACIL | Descriptor: | 5-FLUOROURACIL, SULFATE ION, URACIL PHOSPHORIBOSYLTRANSFERASE | Authors: | Schumacher, M.A, Carter, D, Scott, D, Roos, D, Ullman, B, Brennan, R.G. | Deposit date: | 1998-06-17 | Release date: | 1999-06-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. EMBO J., 17, 1998
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1UPU
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![BU of 1upu by Molmil](/molmil-images/mine/1upu) | STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V, BOUND TO PRODUCT URIDINE-1-MONOPHOSPHATE (UMP) | Descriptor: | PHOSPHATE ION, URACIL PHOSPHORIBOSYLTRANSFERASE, URIDINE-5'-MONOPHOSPHATE | Authors: | Schumacher, M.A, Carter, D, Scott, D, Roos, D, Ullman, B, Brennan, R.G. | Deposit date: | 1998-04-16 | Release date: | 1999-05-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. EMBO J., 17, 1998
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1BD4
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![BU of 1bd4 by Molmil](/molmil-images/mine/1bd4) | UPRT-URACIL COMPLEX | Descriptor: | PHOSPHATE ION, URACIL, URACIL PHOSPHORIBOSYLTRANSFERASE | Authors: | Schumacher, M.A, Carter, D, Scott, D, Roos, D, Ullman, B, Brennan, R.G. | Deposit date: | 1998-05-12 | Release date: | 1999-05-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. EMBO J., 17, 1998
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1BD3
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![BU of 1bd3 by Molmil](/molmil-images/mine/1bd3) | STRUCTURE OF THE APO URACIL PHOSPHORIBOSYLTRANSFERASE, 2 MUTANT C128V | Descriptor: | PHOSPHATE ION, URACIL PHOSPHORIBOSYLTRANSFERASE | Authors: | Schumacher, M.A, Carter, D, Scott, D, Roos, D, Ullman, B, Brennan, R.G. | Deposit date: | 1998-05-12 | Release date: | 1999-05-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. EMBO J., 17, 1998
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6NZM
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![BU of 6nzm by Molmil](/molmil-images/mine/6nzm) | Brutons tyrosine kinase in complex with compound 50. | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J. | Deposit date: | 2019-02-14 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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5J4K
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![BU of 5j4k by Molmil](/molmil-images/mine/5j4k) | Structure of humanised RadA-mutant humRadA22F in complex with 1-Indane-6-carboxylic acid | Descriptor: | 2,3-dihydro-1H-indene-2-carboxylic acid, CALCIUM ION, DNA repair and recombination protein RadA, ... | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-01 | Release date: | 2016-10-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.346 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5JEC
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![BU of 5jec by Molmil](/molmil-images/mine/5jec) | Apo-structure of humanised RadA-mutant humRadA33F | Descriptor: | CHLORIDE ION, DNA repair and recombination protein RadA, SULFATE ION | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-18 | Release date: | 2016-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5J4H
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![BU of 5j4h by Molmil](/molmil-images/mine/5j4h) | Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid | Descriptor: | 1H-indole-6-carboxylic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-01 | Release date: | 2016-10-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5JEE
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![BU of 5jee by Molmil](/molmil-images/mine/5jee) | Apo-structure of humanised RadA-mutant humRadA26F | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-18 | Release date: | 2016-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5KDD
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![BU of 5kdd by Molmil](/molmil-images/mine/5kdd) | Apo-structure of humanised RadA-mutant humRadA22 | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-06-08 | Release date: | 2016-10-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5JED
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![BU of 5jed by Molmil](/molmil-images/mine/5jed) | Apo-structure of humanised RadA-mutant humRadA28 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-18 | Release date: | 2016-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.332 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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