7YXZ
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![BU of 7yxz by Molmil](/molmil-images/mine/7yxz) | |
6YVQ
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![BU of 6yvq by Molmil](/molmil-images/mine/6yvq) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in apo form | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YX3
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![BU of 6yx3 by Molmil](/molmil-images/mine/6yx3) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-30 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY9
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![BU of 6yy9 by Molmil](/molmil-images/mine/6yy9) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.413 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YYA
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![BU of 6yya by Molmil](/molmil-images/mine/6yya) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YYD
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![BU of 6yyd by Molmil](/molmil-images/mine/6yyd) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.387 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY7
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![BU of 6yy7 by Molmil](/molmil-images/mine/6yy7) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YYB
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![BU of 6yyb by Molmil](/molmil-images/mine/6yyb) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY8
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![BU of 6yy8 by Molmil](/molmil-images/mine/6yy8) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6Z0Q
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![BU of 6z0q by Molmil](/molmil-images/mine/6z0q) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 2 | Descriptor: | Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION, ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-10 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.535 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY6
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![BU of 6yy6 by Molmil](/molmil-images/mine/6yy6) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YYC
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![BU of 6yyc by Molmil](/molmil-images/mine/6yyc) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.274 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6Z0R
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![BU of 6z0r by Molmil](/molmil-images/mine/6z0r) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 4-azanylpyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-10 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.308 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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8COW
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![BU of 8cow by Molmil](/molmil-images/mine/8cow) | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine | Descriptor: | 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | Deposit date: | 2023-03-01 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Currently unpublished To Be Published
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8COX
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![BU of 8cox by Molmil](/molmil-images/mine/8cox) | |
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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