6KZZ
| Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2019-09-25 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation. Acs Omega, 5, 2020
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6M1J
| The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x | Descriptor: | 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, DNA gyrase subunit B, ... | Authors: | Xu, Z.H, Zhou, Z. | Deposit date: | 2020-02-26 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV. J.Med.Chem., 63, 2020
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6M1S
| The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12o | Descriptor: | 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid, CHLORIDE ION, DNA gyrase subunit B, ... | Authors: | Xu, Z.H, Zhou, Z. | Deposit date: | 2020-02-26 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.254 Å) | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV. J.Med.Chem., 63, 2020
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8BN6
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | Authors: | Durcik, M, 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: | 2022-11-12 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus . J.Med.Chem., 66, 2023
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6MI6
| STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine, ADENOSINE-5'-DIPHOSPHATE, Chemotaxis protein CheA, ... | Authors: | Crane, B.R, Muok, A.R, Chua, T.K, Le, H. | Deposit date: | 2018-09-19 | Release date: | 2018-12-05 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Nucleotide Spin Labeling for ESR Spectroscopy of ATP-Binding Proteins. Appl.Magn.Reson., 49, 2018
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2VW5
| Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 | Descriptor: | (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, SULFATE ION | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2008-06-16 | Release date: | 2008-09-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimizing Natural Products by Biosynthetic Engineering: Discovery of Nonquinone Hsp90 Inhibitors. J.Med.Chem., 51, 2008
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2VWC
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2WER
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2WEQ
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2WEP
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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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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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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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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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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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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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7PQM
| Acinetobacter baumannii DNA gyrase B 23kDa 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, CALCIUM ION, 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 (1.55 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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5Z9E
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5Z9N
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5Z9F
| Bacterial GyrB ATPase domain in complex with a chemical fragment | Descriptor: | 1H-benzimidazol-2-amine, 2-hydroxybenzonitrile, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-03 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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5Z9L
| Bacterial GyrB ATPase domain in complex with a chemical fragment | Descriptor: | 1H-benzimidazol-2-amine, 2-fluoro-4-hydroxybenzonitrile, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-03 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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5Z9Q
| Bacterial GyrB ATPase domain in complex with a chemical fragment | Descriptor: | 1H-benzimidazol-2-amine, 5-phenyl-1H-pyrazol-3-amine, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-04 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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5Z4O
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