5LJJ
 
 | | Crystal structure of human Mps1 (TTK) in complex with Reversine | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine | | Authors: | Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2016-07-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase.
Proteins, 84, 2016
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5M0D
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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5M0E
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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1V1I
 | | Adenovirus fibre shaft sequence N-terminally fused to the bacteriophage T4 fibritin foldon trimerisation motif with a long linker | | Descriptor: | FIBRITIN, FIBER PROTEIN | | Authors: | Papanikolopoulou, K, Teixeira, S, Belrhali, H, Forsyth, V.T, Mitraki, A, van Raaij, M.J. | | Deposit date: | 2004-04-16 | | Release date: | 2004-07-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adenovirus Fibre Shaft Sequences Fold Into the Native Triple Beta-Spiral Fold When N-Terminally Fused to the Bacteriophage T4 Fibritin Foldon Trimerisation Motif
J.Mol.Biol., 342, 2004
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5M0M
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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5M0S
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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7Z0N
 | | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | | Deposit date: | 2022-02-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators.
J.Med.Chem., 65, 2022
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5C9N
 | | Crystal structure of GEMC1 coiled-coil domain | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Geminin coiled-coil domain-containing protein 1 | | Authors: | Caillat, C, Perrakis, A. | | Deposit date: | 2015-06-28 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of the GemC1 coiled coil and its interaction with the Geminin family of coiled-coil proteins.
Acta Crystallogr.,Sect.D, 71, 2015
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8FTT
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5DLV
 | | Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA) | | Descriptor: | 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.J, Heidebrecht, T, von Castelmur, E, Joosten, R.P, Perrakis, A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Steroid binding to Autotaxin links bile salts and lysophosphatidic acid signalling.
Nat Commun, 7, 2016
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1OH5
 | | THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH A C:A MISMATCH | | Descriptor: | 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*CP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP *CP*CP*TP*AP*T)-3', 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*AP*TP*GP*GP *CP*AP*GP*CP*T)-3', ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Natrajan, G, Lamers, M.H, Enzlin, J.H, Winterwerp, H.H.K, Perrakis, A, Sixma, T.K. | | Deposit date: | 2003-05-23 | | Release date: | 2003-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of E. Coli DNA Mismatch Repair Enzyme Muts in Complex with Different Mismatches: A Common Recognition Mode for Diverse Substrates
Nucleic Acids Res., 31, 2003
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1OH6
 | | THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN A:A MISMATCH | | Descriptor: | 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*AP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP* CP*CP*TP*AP*T)-3', 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*AP*TP*GP*GP* CP*AP*GP*CP*T)-3', ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Natrajan, G, Lamers, M.H, Enzlin, J.H, Winterwerp, H.H.K, Perrakis, A, Sixma, T.K. | | Deposit date: | 2003-05-23 | | Release date: | 2003-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of E. Coli DNA Mismatch Repair Enzyme Muts in Complex with Different Mismatches: A Common Recognition Mode for Diverse Substrates
Nucleic Acids Res., 31, 2003
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1OH8
 | | THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN UNPAIRED THYMIDINE | | Descriptor: | 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP*CP*CP* TP*AP*T)-3', 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*CP*TP*TP*GP*GP*CP* AP*GP*CP*T)-3', ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Natrajan, G, Lamers, M.H, Enzlin, J.H, Winterwerp, H.H.K, Perrakis, A, Sixma, T.K. | | Deposit date: | 2003-05-23 | | Release date: | 2003-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of E. Coli DNA Mismatch Repair Enzyme Muts in Complex with Different Mismatches: A Common Recognition Mode for Diverse Substrates
Nucleic Acids Res., 31, 2003
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1OH7
 | | THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH A G:G MISMATCH | | Descriptor: | 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP *CP*CP*TP*AP*T)-3', 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*GP*TP*GP*GP *CP*AP*GP*CP*T)-3', ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Natrajan, G, Lamers, M.H, Enzlin, J.H, Winterwerp, H.H.K, Perrakis, A, Sixma, T.K. | | Deposit date: | 2003-05-23 | | Release date: | 2003-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of E. Coli DNA Mismatch Repair Enzyme Muts in Complex with Different Mismatches: A Common Recognition Mode for Diverse Substrates
Nucleic Acids Res., 31, 2003
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5DLW
 | | Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA) and lysophosphatidic acid (LPA) | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, CALCIUM ION, ... | | Authors: | Keune, W.J, Heidebrecht, T, Joosten, R.P, Perrakis, A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Steroid binding to Autotaxin links bile salts and lysophosphatidic acid signalling.
Nat Commun, 7, 2016
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7A5U
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7A74
 | | Structure of G132N BlaC from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, GLYCEROL, ... | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-27 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Two beta-Lactamase Variants with Reduced Clavulanic Acid Inhibition Display Different Millisecond Dynamics.
Antimicrob.Agents Chemother., 65, 2021
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7A72
 | | Structure of G132S BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of sulbactam | | Descriptor: | ACETATE ION, Beta-lactamase, GLYCEROL, ... | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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7A5W
 | | Structure of D172N BlaC from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-24 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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7A71
 | | Structure of G132S BlaC from Mycobacterium tuberculosis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase, GLYCEROL, ... | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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7A5T
 | | Crystal structure of A55E mutant of BlaC from Mycobacterium tuberculosis | | Descriptor: | Beta-lactamase, GLYCEROL, PHOSPHATE ION | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-21 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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5DLT
 | | Crystal structure of Autotaxin (ENPP2) with 7-alpha-hydroxycholesterol | | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Hausmann, J, Joosten, R.P, Perrakis, A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Steroid binding to Autotaxin links bile salts and lysophosphatidic acid signalling.
Nat Commun, 7, 2016
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7A6Z
 | | Structure of P226G BlaC from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, GLYCEROL, ... | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-27 | | Release date: | 2021-10-06 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Conserved proline residues prevent dimerization and aggregation in the beta-lactamase BlaC.
Protein Sci., 33, 2024
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6YVP
 | | Human histidine triad nucleotide-binding protein 2 (hHINT2) complexed with dGMP and refined to 2.77 A | | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, Histidine triad nucleotide-binding protein 2, mitochondrial | | Authors: | Dolot, R.D, Krakowiak, A, Nawrot, B.C. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Biochemical, crystallographic and biophysical characterization of histidine triad nucleotide-binding protein 2 with different ligands including a non-hydrolyzable analog of Ap4A.
Biochim Biophys Acta Gen Subj, 1865, 2021
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4ZKL
 | | Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with JB419 (AP4A analog) | | Descriptor: | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1 | | Authors: | Dolot, R.M, Kaczmarek, R, Seda, A, Krakowiak, A, Baraniak, J, Nawrot, B. | | Deposit date: | 2015-04-30 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystallographic studies of the complex of human HINT1 protein with a non-hydrolyzable analog of Ap4A.
Int.J.Biol.Macromol., 87, 2016
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