6AU2
 
 | | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-30 | | Release date: | 2017-10-11 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification and characterization of the first fragment hits for SETDB1 Tudor domain.
Bioorg.Med.Chem., 27, 2019
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6AU3
 | | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide, ... | | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-30 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments
to be published
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8T9A
 | | CryoEM structure of human DDB1-DCAF12 in complex with MAGEA3 | | Descriptor: | DDB1- and CUL4-associated factor 12, DNA damage-binding protein 1, Melanoma-associated antigen 3 | | Authors: | Duda, D, Righetto, G, Li, Y, Loppnau, P, Seitova, A, Santhakumar, V, Halabelian, L, Yin, Y. | | Deposit date: | 2023-06-23 | | Release date: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.17 Å) | | Cite: | CryoEM structure of human DDB1-DCAF12 in complex with MAGEA3
To Be Published
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8T55
 | | Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654 | | Descriptor: | 1,2-ETHANEDIOL, N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide, WD repeat-containing protein 91 | | Authors: | Ahmad, H, Zeng, H, Dong, A, Li, Y, Yen, H, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Santhakumar, V, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-12 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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1TU5
 | | Crystal structure of bovine plasma copper-containing amine oxidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lunelli, M, Di Paolo, M.L, Biadene, M, Calderone, V, Scarpa, M, Battistutta, R, Rigo, A, Zanotti, G. | | Deposit date: | 2004-06-24 | | Release date: | 2005-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Crystal structure of amine oxidase from bovine serum.
J.Mol.Biol., 346, 2005
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1CZM
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5GMU
 | | Crystal structure of chorismate mutase like domain of bifunctional DAHP synthase of Bacillus subtilis in complex with Chlorogenic acid | | Descriptor: | (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid, Protein AroA(G), SULFATE ION | | Authors: | Pratap, S, Dev, A, Sharma, V, Yadav, R, Narwal, M, Tomar, S, Kumar, P. | | Deposit date: | 2016-07-16 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of Chorismate Mutase-like Domain of DAHPS from Bacillus subtilis Complexed with Novel Inhibitor Reveals Conformational Plasticity of Active Site.
Sci Rep, 7, 2017
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5GO2
 | | Crystal structure of chorismate mutase like domain of bifunctional DAHP synthase of Bacillus subtilis in complex with Citrate | | Descriptor: | CITRIC ACID, Protein AroA(G), SULFATE ION | | Authors: | Pratap, S, Dev, A, Sharma, V, Yadav, R, Narwal, M, Tomar, S, Kumar, P. | | Deposit date: | 2016-07-26 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.907 Å) | | Cite: | Structure of Chorismate Mutase-like Domain of DAHPS from Bacillus subtilis Complexed with Novel Inhibitor Reveals Conformational Plasticity of Active Site.
Sci Rep, 7, 2017
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6SWQ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) | | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) | | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6B1X
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by soaking | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B1F
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-18 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B1H
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by co-crystallization | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, ACETATE ION, CHLORIDE ION, ... | | Authors: | van den Akker, F, Nhuyen, N.Q. | | Deposit date: | 2017-09-18 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B1J
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-18 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B1Y
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization | | Descriptor: | (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B1W
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B22
 | | Crystal structure OXA-24 beta-lactamase complexed with WCK 4234 by co-crystallization | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, Beta-lactamase, CHLORIDE ION | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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5LRK
 | | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin F complex | | Descriptor: | Anabaenopeptin F, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-08-19 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
Sci Rep, 6, 2016
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5LRJ
 | | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin C complex | | Descriptor: | Anabaenopeptin C, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-08-19 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
Sci Rep, 6, 2016
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5LQW
 | | yeast activated spliceosome | | Descriptor: | Pre-mRNA leakage protein 1, Pre-mRNA-processing protein 45, Pre-mRNA-splicing factor 8, ... | | Authors: | Rauhut, R, Luehrmann, R. | | Deposit date: | 2016-08-17 | | Release date: | 2016-10-05 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (5.8 Å) | | Cite: | Molecular architecture of the Saccharomyces cerevisiae activated spliceosome
Science, 6306, 2016
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5LRG
 | | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin B complex | | Descriptor: | Anabaenopeptin B, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-08-19 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
Sci Rep, 6, 2016
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6JXV
 | | SUMO1 bound to phosphorylated SLS4-SIM peptide from ICP0 | | Descriptor: | Phosphorylated SLS4-SIM from ubiquitin E3 ligase ICP0, Small ubiquitin-related modifier | | Authors: | Hembram, D.S.S, Negi, H, Shet, D, Das, R. | | Deposit date: | 2019-04-25 | | Release date: | 2020-02-05 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The Viral SUMO-Targeted Ubiquitin Ligase ICP0 is Phosphorylated and Activated by Host Kinase Chk2.
J.Mol.Biol., 432, 2020
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6JXU
 | | SUMO1 bound to SLS4-SIM peptide from ICP0 | | Descriptor: | Small ubiquitin-related modifier, viral protein | | Authors: | Hembram, D.S.S, Negi, H, Shet, D, Das, R. | | Deposit date: | 2019-04-25 | | Release date: | 2020-02-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The Viral SUMO-Targeted Ubiquitin Ligase ICP0 is Phosphorylated and Activated by Host Kinase Chk2.
J.Mol.Biol., 432, 2020
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6JXW
 | | Complex of SUMO2 bound SLS4 from ICP0. | | Descriptor: | SLS4-SIM from Ubiquitin E3 ligase ICP0, Small ubiquitin-related modifier 2 | | Authors: | Hembram, D.S.S, Negi, H, Shet, D, Das, R. | | Deposit date: | 2019-04-25 | | Release date: | 2020-02-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The Viral SUMO-Targeted Ubiquitin Ligase ICP0 is Phosphorylated and Activated by Host Kinase Chk2.
J.Mol.Biol., 432, 2020
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6JXX
 | | SUMO2 bound to phosphorylated SLS4-SIM peptide from ICP0 | | Descriptor: | Phosphorylated SLS4 from E3 ubiquitin ligase ICP0, Small ubiquitin-related modifier 2 | | Authors: | Hembram, D.S.S, Negi, H, Shet, D, Das, R. | | Deposit date: | 2019-04-25 | | Release date: | 2020-02-05 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The Viral SUMO-Targeted Ubiquitin Ligase ICP0 is Phosphorylated and Activated by Host Kinase Chk2.
J.Mol.Biol., 432, 2020
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