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6MI6
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STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG
分子名称: 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, ...
著者Crane, B.R, Muok, A.R, Chua, T.K, Le, H.
登録日2018-09-19
公開日2018-12-05
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Nucleotide Spin Labeling for ESR Spectroscopy of ATP-Binding Proteins.
Appl.Magn.Reson., 49, 2018
2XX4
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Macrolactone Inhibitor bound to HSP90 N-term
分子名称: (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
著者Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
登録日2010-11-08
公開日2011-11-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.199 Å)
主引用文献Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
6Y8O
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Mycobacterium smegmatis GyrB 22kDa ATPase sub-domain in complex with novobiocin
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DNA gyrase subunit B, ...
著者Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A.
登録日2020-03-05
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
1ZW9
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BU of 1zw9 by Molmil
Yeast HSP82 in complex with the Novel HSP90 Inhibitor 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
分子名称: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, HSP82
著者Immormino, R.M, Gewirth, D.T, Chiosis, G.
登録日2005-06-03
公開日2006-06-13
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Inhibitory Ligands Adopt Different Conformations When Bound to Hsp90 or GRP94: Implications for Paralog-specific Drug Design
To be Published
5MMN
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E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea
分子名称: 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMP
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E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea
分子名称: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMO
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E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester
分子名称: DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
4URM
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Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin
分子名称: (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
著者Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B.
登録日2014-06-30
公開日2014-07-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
6F8J
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BU of 6f8j by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide
分子名称: 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-13
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6F96
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Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
分子名称: 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-14
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6F86
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Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
分子名称: 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-12
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
7PTF
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Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ...
著者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.
登録日2021-09-27
公開日2022-10-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献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
7PTG
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BU of 7ptg by Molmil
Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888
分子名称: 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
著者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.
登録日2021-09-27
公開日2022-10-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
6F94
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BU of 6f94 by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide
分子名称: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-14
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
4ZKI
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BU of 4zki by Molmil
The crystal structure of Histidine Kinase YycG with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, Histidine kinase
著者Cai, Y.
登録日2015-04-30
公開日2016-05-04
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.401 Å)
主引用文献Conformational dynamics of the essential sensor histidine kinase WalK
Acta Crystallogr D Struct Biol, 73, 2017
8DVQ
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CA domain of VanSA histidine kinase
分子名称: CADMIUM ION, Sensor protein VanS
著者Loll, P.J.
登録日2022-07-29
公開日2023-03-22
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
8DX0
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VanSC CA domain
分子名称: Histidine kinase, MAGNESIUM ION
著者Loll, P.J.
登録日2022-08-02
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
8DWZ
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CA domain of VanSA histidine kinase, 7 keV data
分子名称: CADMIUM ION, Sensor protein VanS
著者Loll, P.J.
登録日2022-08-02
公開日2023-03-22
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
5BOD
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BU of 5bod by Molmil
Crystal structure of Streptococcus pneumonia ParE inhibitor
分子名称: (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
to be published
5BOC
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Crystal structure of topoisomerase ParE inhibitor
分子名称: 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G.Y, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
To be published
8H70
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Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase from Vibrio cholera
分子名称: DI(HYDROXYETHYL)ETHER, Phosphate regulon sensor protein PhoR
著者Jia, R, Zhao, W, Hattori, M.
登録日2022-10-18
公開日2023-02-15
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase.
Proteins, 91, 2023
7P2W
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E.coli GyrB24 with inhibitor LMD92 (EBL2682)
分子名称: 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, ...
著者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.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
7P2X
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E.coli GyrB24 with inhibitor KOB20 (EBL2583)
分子名称: (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
著者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.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献E.coli GyrB24 with inhibitor KOB20 (EBL2583)
TO BE PUBLISHED
7P2M
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E.coli GyrB24 with inhibitor LMD43 (EBL2560)
分子名称: 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
著者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.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献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
7P2N
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E.coli GyrB24 with inhibitor LSJ38 (EBL2684)
分子名称: 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
著者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.
登録日2021-07-06
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens.
Acs Omega, 8, 2023

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