4BIN
 
 | | Crystal structure of the E. coli N-acetylmuramoyl-L-alanine amidase AmiC | | Descriptor: | N-ACETYLMURAMOYL-L-ALANINE AMIDASE AMIC, SODIUM ION, ZINC ION | | Authors: | Kerff, F, Rocaboy, M, Herman, R, Sauvage, E, Charlier, P. | | Deposit date: | 2013-04-12 | | Release date: | 2013-08-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The Crystal Structure of the Cell Division Amidase Amic Reveals the Fold of the Amin Domain, a New Peptidoglycan Binding Domain.
Mol.Microbiol., 90, 2013
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2XDM
 | | Crystal structure of a complex between Actinomadura R39 DD peptidase and a peptidoglycan mimetic boronate inhibitor | | Descriptor: | (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, ... | | Authors: | Rocaboy, M, Sauvage, E, Herman, R, Kerff, F, Charlier, P. | | Deposit date: | 2010-05-04 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of a Complex between the Actinomadura R39 Dd-Peptidase and a Peptidoglycan- Mimetic Boronate Inhibitor: Interpretation of a Transition State Analogue in Terms of Catalytic Mechanism.
Biochemistry, 49, 2010
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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 | | 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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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
 | | 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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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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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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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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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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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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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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4BJQ
 | | Crystal structure of E. coli penicillin binding protein 3, domain V88- S165 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN, SULFATE ION | | Authors: | Sauvage, E, Joris, M, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2013-04-19 | | Release date: | 2014-05-07 | | Last modified: | 2014-06-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Penicillin-Binding Protein 3 (Pbp3) from Escherichia Coli.
Plos One, 9, 2014
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4BJP
 | | Crystal structure of E. coli penicillin binding protein 3 | | Descriptor: | 1,2-ETHANEDIOL, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, ... | | Authors: | Sauvage, E, Joris, M, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2013-04-19 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Penicillin-Binding Protein 3 (Pbp3) from Escherichia Coli.
Plos One, 9, 2014
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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 | | 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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2XLN
 | | Crystal structure of a complex between Actinomadura R39 DD-peptidase and a boronate inhibitor | | Descriptor: | COBALT (II) ION, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE,, SULFATE ION, ... | | Authors: | Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2010-07-21 | | Release date: | 2011-01-26 | | Last modified: | 2014-06-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure Guided Development of Potent Reversibly Binding Penicillin Binding Protein Inhibitors
Acs Med.Chem.Lett., 2, 2011
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2XK1
 | | Crystal structure of a complex between Actinomadura R39 DD-peptidase and a boronate inhibitor | | Descriptor: | COBALT (II) ION, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, SULFATE ION, ... | | Authors: | Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2010-07-07 | | Release date: | 2011-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure Guided Development of Potent Reversibly Binding Penicillin Binding Protein Inhibitors
Acs Med.Chem.Lett., 2, 2011
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2X71
 | | Structural basis for the interaction of lactivicins with serine beta- lactamases | | Descriptor: | (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID, BETA-LACTAMASE, ETHANOL, ... | | Authors: | Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2010-02-22 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for the Interaction of Lactivicins with Serine Beta-Lactamases.
J.Med.Chem., 53, 2010
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2Y55
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | ACETONE, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-12 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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2Y59
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-12 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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2Y4A
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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3ZVT
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | 2,6 DIMETHOXYBENZAMIDOBORONIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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3ZVW
 | | Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3-DIMETHYLBUTAN-1-OL, ACETONE, ... | | Authors: | Sauvage, E, Zervosen, A, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2011-07-28 | | Release date: | 2012-02-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected Tricovalent Binding Mode of Boronic Acids within the Active Site of a Penicillin- Binding Protein.
J.Am.Chem.Soc., 133, 2011
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3ZCZ
 | | Crystal structure of a complex between Actinomadura R39 DD-peptidase and a trifluoroketone inhibitor | | Descriptor: | (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]amino}heptanoic acid, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, ... | | Authors: | Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2012-11-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Inhibition of Dd-Peptidases by a Specific Trifluoroketone: Crystal Structure of a Complex with the Actinomadura R39 Dd-Peptidase.
Biochemistry, 52, 2013
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4B4Z
 | | Crystal structure of a complex between Actinomadura R39 DD-peptidase and a sulfonamide boronate inhibitor | | Descriptor: | D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Cannella, S.E, Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2012-08-02 | | Release date: | 2013-08-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of a Complex between Actinomadura R39 Dd-Peptidase and a Boronate Inhibitor
To be Published
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4BEN
 | | R39-imipenem Acyl-enzyme crystal structure | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, ... | | Authors: | Van Elder, D, Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2013-03-11 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal Structures of R39-Imipenem Acyl-Enzyme.
To be Published
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