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6MI6
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BU of 6mi6 by Molmil
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
2XX4
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BU of 2xx4 by Molmil
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
6Y8O
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BU of 6y8o by Molmil
Mycobacterium smegmatis GyrB 22kDa ATPase sub-domain in complex with novobiocin
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DNA gyrase subunit B, ...
Authors: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.
Deposit date:2020-03-05
Release date:2020-08-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
Descriptor: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, HSP82
Authors:Immormino, R.M, Gewirth, D.T, Chiosis, G.
Deposit date:2005-06-03
Release date:2006-06-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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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BU of 5mmn by Molmil
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
Descriptor: 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B
Authors: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.
Deposit date:2016-12-12
Release date:2017-04-26
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMP
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BU of 5mmp by Molmil
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
Descriptor: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B
Authors: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.
Deposit date:2016-12-12
Release date:2017-04-26
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMO
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BU of 5mmo by Molmil
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
Descriptor: DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
Authors: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.
Deposit date:2016-12-12
Release date:2017-04-26
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
4URM
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BU of 4urm by Molmil
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
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
Descriptor: 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-13
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite: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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BU of 6f96 by Molmil
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
Descriptor: 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-14
Release date:2019-01-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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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BU of 6f86 by Molmil
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
Descriptor: 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-12
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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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BU of 7ptf by Molmil
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
7PTG
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BU of 7ptg by Molmil
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
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
Descriptor: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B
Authors:Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
Deposit date:2017-12-14
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite: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
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Histidine kinase
Authors:Cai, Y.
Deposit date:2015-04-30
Release date:2016-05-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.401 Å)
Cite:Conformational dynamics of the essential sensor histidine kinase WalK
Acta Crystallogr D Struct Biol, 73, 2017
8DVQ
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BU of 8dvq by Molmil
CA domain of VanSA histidine kinase
Descriptor: CADMIUM ION, Sensor protein VanS
Authors:Loll, P.J.
Deposit date:2022-07-29
Release date:2023-03-22
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
8DX0
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BU of 8dx0 by Molmil
VanSC CA domain
Descriptor: Histidine kinase, MAGNESIUM ION
Authors:Loll, P.J.
Deposit date:2022-08-02
Release date:2023-03-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
8DWZ
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BU of 8dwz by Molmil
CA domain of VanSA histidine kinase, 7 keV data
Descriptor: CADMIUM ION, Sensor protein VanS
Authors:Loll, P.J.
Deposit date:2022-08-02
Release date:2023-03-22
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.21 Å)
Cite: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
Descriptor: (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B
Authors:Tan, Y.W, Chen, G, Hung, A.W, Hill, J.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-based Drug Discovery against DNA GyraseB
to be published
5BOC
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BU of 5boc by Molmil
Crystal structure of topoisomerase ParE inhibitor
Descriptor: 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid, DNA topoisomerase 4 subunit B
Authors:Tan, Y.W, Chen, G.Y, Hung, A.W, Hill, J.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-based Drug Discovery against DNA GyraseB
To be published
8H70
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BU of 8h70 by Molmil
Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase from Vibrio cholera
Descriptor: DI(HYDROXYETHYL)ETHER, Phosphate regulon sensor protein PhoR
Authors:Jia, R, Zhao, W, Hattori, M.
Deposit date:2022-10-18
Release date:2023-02-15
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase.
Proteins, 91, 2023
7P2W
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BU of 7p2w by Molmil
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
7P2X
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BU of 7p2x by Molmil
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
7P2M
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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
7P2N
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BU of 7p2n by Molmil
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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數據於2024-09-18公開中

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