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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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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1TUM
| MUTT PYROPHOSPHOHYDROLASE-METAL-NUCLEOTIDE-METAL COMPLEX, NMR, 16 STRUCTURES | Descriptor: | COBALT TETRAAMMINE ION, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, ... | Authors: | Lin, J, Abeygunawardana, C, Frick, D.N, Bessman, M.J, Mildvan, A.S. | Deposit date: | 1996-12-05 | Release date: | 1997-05-15 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the quaternary MutT-M2+-AMPCPP-M2+ complex and mechanism of its pyrophosphohydrolase action. Biochemistry, 36, 1997
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2A5U
| Crystal Structure of human PI3Kgamma complexed with AS605240 | Descriptor: | (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform | Authors: | Camps, M, Ruckle, T, Ji, H, Ardissone, V, Rintelen, F, Shaw, J, Ferrandi, C, Chabert, C, Gillieron, C, Francon, B, Martin, T, Gretener, D, Perrin, D, Leroy, D, Vitte, P.-A, Hirsch, E, Wymann, M.P, Cirillo, R, Schwarz, M.K, Rommel, C. | Deposit date: | 2005-07-01 | Release date: | 2005-09-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis NAT.MED. (N.Y.), 11, 2005
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1PQE
| S25A mutant of pyruvoyl dependent aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-18 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PT0
| Unprocessed Pyruvoyl Dependent Aspartate Decarboxylase with an Alanine insertion at position 26 | Descriptor: | Aspartate 1-decarboxylase, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-22 | Release date: | 2003-11-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PQH
| Serine 25 to Threonine mutation of aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase, MALONIC ACID, SODIUM ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-18 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PT1
| Unprocessed Pyruvoyl Dependent Aspartate Decarboxylase with Histidine 11 Mutated to Alanine | Descriptor: | Aspartate 1-decarboxylase, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-22 | Release date: | 2003-11-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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2A4Z
| Crystal Structure of human PI3Kgamma complexed with AS604850 | Descriptor: | (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform | Authors: | Camps, M, Ruckle, T, Ji, H, Ardissone, V, Rintelen, F, Shaw, J, Ferrandi, C, Chabert, C, Gillieron, C, Francon, B, Martin, T, Gretener, D, Perrin, D, Leroy, D, Vitte, P.-A, Hirsch, E, Wymann, M.P, Cirillo, R, Schwarz, M.K, Rommel, C. | Deposit date: | 2005-06-30 | Release date: | 2005-09-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis NAT.MED. (N.Y.), 11, 2005
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4U4I
| Megavirus chilensis superoxide dismutase | Descriptor: | Cu/Zn superoxide dismutase | Authors: | Lartigue, A, Claverie, J.-M, Burlat, B, Coutard, B, Abergel, C. | Deposit date: | 2014-07-23 | Release date: | 2014-11-05 | Last modified: | 2014-12-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The megavirus chilensis cu,zn-superoxide dismutase: the first viral structure of a typical cellular copper chaperone-independent hyperstable dimeric enzyme. J.Virol., 89, 2015
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1PQF
| Glycine 24 to Serine mutation of aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-18 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PPY
| Native precursor of pyruvoyl dependent Aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase precursor, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-17 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PYQ
| Unprocessed Aspartate Decarboxylase Mutant, with Alanine inserted at position 24 | Descriptor: | Aspartate 1-decarboxylase, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-07-09 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PYU
| Processed Aspartate Decarboxylase Mutant with Ser25 mutated to Cys | Descriptor: | Aspartate 1-decarboxylase alfa chain, Aspartate 1-decarboxylase beta chain, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-07-09 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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6XTW
| HumRadA33F in complex with peptidic inhibitor 6 | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-16 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW3
| HumRadA2 in complex with Naphthyl-HPA fragment-peptide chimera | Descriptor: | (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide, DNA repair and recombination protein RadA, PHOSPHATE ION | Authors: | Marsh, M.E, Fischer, G, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.352 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW4
| HumRadA22F in complex with compound 6 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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