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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2AKP
 | | Hsp90 Delta24-N210 mutant | | Descriptor: | ATP-dependent molecular chaperone HSP82 | | Authors: | Richter, K, Moser, S, Hagn, F, Friedrich, R, Hainzl, O, Heller, M, Schlee, S, Kessler, H, Reinstein, J, Buchner, J. | | Deposit date: | 2005-08-03 | | Release date: | 2006-01-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Intrinsic inhibition of the Hsp90 ATPase activity.
J.Biol.Chem., 281, 2006
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4U7O
 | | Active histidine kinase bound with ATP | | Descriptor: | AMP PHOSPHORAMIDATE, Histidine protein kinase sensor protein | | Authors: | Cai, Y, Hu, X, Sang, J. | | Deposit date: | 2014-07-31 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | Conformational dynamics of the essential sensor histidine kinase WalK.
Acta Crystallogr D Struct Biol, 73, 2017
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8H70
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8SBM
 | | Crystal structure of the wild-type Catalytic ATP-binding domain of Mtb DosS | | Descriptor: | 1,2-ETHANEDIOL, GAF domain-containing protein, SODIUM ION, ... | | Authors: | Larson, G, Shi, K, Aihara, H, Bhagi-Damodaran, A. | | Deposit date: | 2023-04-03 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Understanding ATP Binding to DosS Catalytic Domain with a Short ATP-Lid.
Biochemistry, 62, 2023
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4URO
 | | Crystal Structure of Staph GyraseB 24kDa in complex with Novobiocin | | Descriptor: | DNA GYRASE SUBUNIT B, NOVOBIOCIN | | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | | Deposit date: | 2014-07-01 | | Release date: | 2014-07-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
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4URM
 | | Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin | | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA GYRASE SUBUNIT B | | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | | Deposit date: | 2014-06-30 | | Release date: | 2014-07-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
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2YGE
 | | E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN, GLYCEROL | | Authors: | Roe, M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2011-04-14 | | Release date: | 2011-11-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.956 Å) | | Cite: | Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise by Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
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4U7N
 | | Inactive structure of histidine kinase | | Descriptor: | Histidine protein kinase sensor protein | | Authors: | Cai, Y, Hu, X, Sang, J. | | Deposit date: | 2014-07-31 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Conformational dynamics of the essential sensor histidine kinase WalK.
Acta Crystallogr D Struct Biol, 73, 2017
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2YGF
 | | L89V, L93I and V136M Mutant of N-Term HSP90 complexed with Geldanamycin | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN, GLYCEROL | | Authors: | Roe, M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2011-04-14 | | Release date: | 2011-11-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise by Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
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2YGA
 | | E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2011-04-12 | | Release date: | 2011-11-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise with Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
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3O6O
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021 | | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL | | Authors: | Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-07-29 | | Release date: | 2010-08-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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3OPD
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative | | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83 | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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3OMU
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a thienopyrimidine derivative | | Descriptor: | 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, Heat shock protein 83 | | Authors: | Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-27 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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7C7O
 | | Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Kamitani, M, Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2020-05-26 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors.
Bioorg.Med.Chem., 28, 2020
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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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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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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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7C7N
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4BAE
 | | Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis | | Descriptor: | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid, CALCIUM ION, DNA GYRASE SUBUNIT B, ... | | Authors: | Read, J.A, Gingell, H.G, Madhavapeddi, P. | | Deposit date: | 2012-09-13 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Pyrrolamides as Mycobacterial Gyrb ATPase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis.
Antimicrob.Agents Chemother., 58, 2014
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4ASB
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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4ASF
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, NICKEL (II) ION | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-05-01 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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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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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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