4KSH
 
 | | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1,5-NAPHTHYRIDIN-1(4H)-OL) | | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol, DNA gyrase subunit B, GLYCEROL | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Tari, L.W. | | Deposit date: | 2013-05-17 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with broad-spectrum antibacterial activity
To be Published
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4LPB
 | | Crystal structure of a topoisomerase ATPase inhibitor | | Descriptor: | 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea, Topoisomerase IV subunit B | | Authors: | Boriack-Sjodin, A. | | Deposit date: | 2013-07-15 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-to-Hit-to-Lead Discovery of a Novel Pyridylurea Scaffold of ATP Competitive Dual Targeting Type II Topoisomerase Inhibiting Antibacterial Agents.
J.Med.Chem., 56, 2013
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3A0Y
 | | Catalytic domain of histidine kinase ThkA (TM1359) (nucleotide free form 3: 1,2-propanediol, orthorombic) | | Descriptor: | Sensor protein | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-25 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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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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3A0W
 | | Catalytic domain of histidine kinase ThkA (TM1359) for MAD phasing (nucleotide free form 2, orthorombic) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, ETHYL MERCURY ION, ... | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-24 | | Release date: | 2009-10-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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2XX4
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | 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 (2.199 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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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
 | | 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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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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3A0X
 | | Catalytic domain of histidine kinase ThkA (TM1359) (nucleotide free form 1: ammomium phosphate, monoclinic) | | Descriptor: | Sensor protein | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-25 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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3A0T
 | | Catalytic domain of histidine kinase ThkA (TM1359) in complex with ADP and Mg ion (trigonal) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Sensor protein | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-24 | | Release date: | 2009-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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3A0Z
 | | Catalytic domain of histidine kinase ThkA (TM1359) (nucleotide free form 4: isopropanol, orthorombic) | | Descriptor: | Sensor protein | | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | | Deposit date: | 2009-03-25 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
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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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3C0E
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3C11
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6TTG
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, ... | | Authors: | Welin, M, Kimbung, R, Focht, D. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens.
Eur.J.Med.Chem., 213, 2021
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6TCK
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with ULD-2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, ... | | Authors: | Welin, M, Kimbung, R, Focht, D. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rational design of balanced dual-targeting antibiotics with limited resistance.
Plos Biol., 18, 2020
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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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7C7N
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7DQW
 | | E. coli GyrB ATPase domain in complex with 4-chlorophenol | | Descriptor: | 1H-benzimidazol-2-amine, 4-chlorophenol, 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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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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7DPS
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7DQS
 | | E. coli GyrB ATPase domain in complex with 2-chlorophenol | | Descriptor: | 1H-benzimidazol-2-amine, 2-CHLOROPHENOL, 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 (1.85 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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