2YGE
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![BU of 2yge by Molmil](/molmil-images/mine/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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2YGF
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![BU of 2ygf by Molmil](/molmil-images/mine/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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2XD6
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![BU of 2xd6 by Molmil](/molmil-images/mine/2xd6) | Hsp90 complexed with a resorcylic acid macrolactone. | Descriptor: | (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J. | Deposit date: | 2010-04-29 | Release date: | 2010-08-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibition of Hsp90 with Resorcylic Acid Macrolactones. Synthesis and Binding Studies. Chemistry, 16, 2010
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2XX5
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![BU of 2xx5 by Molmil](/molmil-images/mine/2xx5) | Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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2XX2
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![BU of 2xx2 by Molmil](/molmil-images/mine/2xx2) | Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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4GGL
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![BU of 4ggl by Molmil](/molmil-images/mine/4ggl) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-08-06 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4GT8
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4GEE
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![BU of 4gee by Molmil](/molmil-images/mine/4gee) | Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Chen, Z, Tari, L.W. | Deposit date: | 2012-08-01 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4GFN
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![BU of 4gfn by Molmil](/molmil-images/mine/4gfn) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic | Descriptor: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-08-03 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZ0
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![BU of 4hz0 by Molmil](/molmil-images/mine/4hz0) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine, DNA topoisomerase 4 subunit B, MAGNESIUM ION | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HYP
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![BU of 4hyp by Molmil](/molmil-images/mine/4hyp) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | DNA gyrase subunit B, MAGNESIUM ION, N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-13 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZ5
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![BU of 4hz5 by Molmil](/molmil-images/mine/4hz5) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, DNA topoisomerase IV, B subunit | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HXW
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![BU of 4hxw by Molmil](/molmil-images/mine/4hxw) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-11-12 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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7C7O
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![BU of 7c7o by Molmil](/molmil-images/mine/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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7C7N
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7DOR
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![BU of 7dor by Molmil](/molmil-images/mine/7dor) | E. coli GyrB ATPase domain in complex with 4-nitropheno | Descriptor: | 1H-benzimidazol-2-amine, DNA gyrase subunit B, P-NITROPHENOL, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-16 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DPR
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7DPS
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![BU of 7dps by Molmil](/molmil-images/mine/7dps) | |
7DQH
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![BU of 7dqh by Molmil](/molmil-images/mine/7dqh) | E. coli GyrB ATPase domain in complex with 2-hydroxybenzamide | Descriptor: | 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-23 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DQI
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![BU of 7dqi by Molmil](/molmil-images/mine/7dqi) | E. coli GyrB ATPase domain in complex with Esculetin | Descriptor: | 1H-benzimidazol-2-amine, 6,7-bis(oxidanyl)chromen-2-one, DNA gyrase subunit B, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-23 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DQJ
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![BU of 7dqj by Molmil](/molmil-images/mine/7dqj) | E. coli GyrB ATPase domain in complex with 3,4-Dihydroxyacetophenone | Descriptor: | 1-[3,4-bis(oxidanyl)phenyl]ethanone, 1H-benzimidazol-2-amine, DNA gyrase subunit B, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-24 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DQF
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7DQU
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![BU of 7dqu by Molmil](/molmil-images/mine/7dqu) | E. coli GyrB ATPase domain in complex with methyl 4-hydroxybenzoate | Descriptor: | 1H-benzimidazol-2-amine, 4-HYDROXY-BENZOIC ACID METHYL ESTER, DNA gyrase subunit B, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-24 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DQL
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![BU of 7dql by Molmil](/molmil-images/mine/7dql) | E. coli GyrB ATPase domain in complex with 4-chlorobenzene-1,2-diol | Descriptor: | 1H-benzimidazol-2-amine, 4-CHLOROBENZENE-1,2-DIOL, DNA gyrase subunit B, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-24 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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7DQM
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![BU of 7dqm by Molmil](/molmil-images/mine/7dqm) | E. coli GyrB ATPase domain in complex with Naringenin | Descriptor: | 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ... | Authors: | Yu, Y, Zhou, H. | Deposit date: | 2020-12-24 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors. Bioorg.Chem., 114, 2021
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