6CEA
 
 | | Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CEE
 | | Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CE6
 | | Structure of HDAC6 zinc-finger ubiquitin binding domain soaked with 3,3'-(benzo[1,2-d:5,4-d']bis(thiazole)-2,6-diyl)dipropionic acid | | Descriptor: | 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CED
 | | Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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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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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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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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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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7LNU
 | | Ternary complex of the Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus bound to isopentenyl monophosphate and ATP | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Thomas, L.M, Singh, S, Scull, E.M, Bourne, C.R. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
Acs Chem.Biol., 17, 2022
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7LNW
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7LNX
 | | I146A mutant of the isopentenyl phosphate kinase from Candidatus methanomethylophilus alvus | | Descriptor: | (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate, (2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Thomas, L.M, Singh, S, Johnson, B.P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
Acs Chem.Biol., 17, 2022
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7LNT
 | | Ternary complex of the Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus bound to benzyl monophosphate and ATP | | Descriptor: | (phenylmethyl) dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Thomas, L.M, Singh, S, Scull, E.M, Bourne, C.R. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
Acs Chem.Biol., 17, 2022
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7LNV
 | | Apo Structure of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus | | Descriptor: | GLYCEROL, Isopentenyl phosphate kinase, MALONATE ION | | Authors: | Thomas, L.M, Singh, S, Scull, E.M, Bourne, C.R. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
Acs Chem.Biol., 17, 2022
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5D7D
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5D7R
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-14 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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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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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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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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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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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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