1KZN
| Crystal Structure of E. coli 24kDa Domain in Complex with Clorobiocin | Descriptor: | CLOROBIOCIN, DNA GYRASE SUBUNIT B | Authors: | Lafitte, D, Lamour, V, Tsvetkov, P.O, Makarov, A.A, Klich, M, Deprez, P, Moras, D, Briand, C, Gilli, R. | Deposit date: | 2002-02-07 | Release date: | 2002-06-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DNA gyrase interaction with coumarin-based inhibitors: the role of the hydroxybenzoate isopentenyl moiety and the 5'-methyl group of the noviose. Biochemistry, 41, 2002
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5BOD
| Crystal structure of Streptococcus pneumonia ParE inhibitor | Descriptor: | (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B | Authors: | Tan, Y.W, Chen, G, Hung, A.W, Hill, J. | Deposit date: | 2015-05-27 | Release date: | 2015-06-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-based Drug Discovery against DNA GyraseB to be published
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5BOC
| Crystal structure of topoisomerase ParE inhibitor | Descriptor: | 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid, DNA topoisomerase 4 subunit B | Authors: | Tan, Y.W, Chen, G.Y, Hung, A.W, Hill, J. | Deposit date: | 2015-05-27 | Release date: | 2015-06-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-based Drug Discovery against DNA GyraseB To be published
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3SL2
| ATP Forms a Stable Complex with the Essential Histidine Kinase WalK (YycG) Domain | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Sensor histidine kinase yycG | Authors: | Celikel, R, Veldore, V.H, Mathews, I, Devine, K, Varughese, K.I. | Deposit date: | 2011-06-23 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | ATP forms a stable complex with the essential histidine kinase WalK (YycG) domain. Acta Crystallogr.,Sect.D, 68, 2012
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7P2N
| E.coli GyrB24 with inhibitor LSJ38 (EBL2684) | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens. Acs Omega, 8, 2023
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7P2X
| E.coli GyrB24 with inhibitor KOB20 (EBL2583) | Descriptor: | (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Benek, O, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | E.coli GyrB24 with inhibitor KOB20 (EBL2583) TO BE PUBLISHED
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7P2M
| E.coli GyrB24 with inhibitor LMD43 (EBL2560) | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7P2W
| E.coli GyrB24 with inhibitor LMD92 (EBL2682) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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5CTX
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CPH
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-21 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTW
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5D6P
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ... | 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: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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5CTU
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5D6Q
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | 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: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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5CTY
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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3U2D
| S. aureus GyrB ATPase domain in complex with small molecule inhibitor | Descriptor: | 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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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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5D7C
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ... | 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: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 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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3TTZ
| Crystal structure of a topoisomerase ATPase inhibitor | Descriptor: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-09-15 | Release date: | 2011-11-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy. Bioorg.Med.Chem.Lett., 21, 2011
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3U2K
| S. aureus GyrB ATPase domain in complex with a small molecule inhibitor | Descriptor: | 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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7PTF
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | Deposit date: | 2021-09-27 | Release date: | 2022-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PQL
| Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PTG
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | Deposit date: | 2021-09-27 | Release date: | 2022-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PQI
| Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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