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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7PQI
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN | | 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: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 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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7PQM
 | | Acinetobacter baumannii DNA gyrase B 23kDa 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, CALCIUM ION, 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: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 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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2IWU
 | | Analogues of radicicol bound to the ATP-binding site of Hsp90 | | Descriptor: | (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-04 | | Release date: | 2006-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
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2IWX
 | | Analogues of radicicol bound to the ATP-binding site of Hsp90. | | Descriptor: | (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-05 | | Release date: | 2006-11-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
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2IOR
 | | Crystal Structure of the N-terminal Domain of HtpG, the Escherichia coli Hsp90, Bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperone protein htpG, HEXANE-1,6-DIOL, ... | | Authors: | Shiau, A.K, Harris, S.F, Agard, D.A. | | Deposit date: | 2006-10-10 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Analysis of E. coli hsp90 reveals dramatic nucleotide-dependent conformational rearrangements.
Cell(Cambridge,Mass.), 127, 2006
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2IWS
 | | Radicicol analogues bound to the ATP site of HSP90 | | Descriptor: | (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-04 | | Release date: | 2006-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
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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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5MMP
 | | 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: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
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8DVQ
 | | 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 | | 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
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8DX0
 | | 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
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8DWZ
 | | 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 | | 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
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5MMN
 | | 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: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
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5MMO
 | | 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: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
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6Y8O
 | | 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
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6Y8L
 | | Mycobacterium thermoresistibile GyrB21 in complex with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN, ... | | 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 (1.4 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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6Y8N
 | | Mycobacterium thermoresistibile GyrB21 in complex with Redx03863 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine, 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 (1.5 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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6YD9
 | | Ecoli GyrB24 with inhibitor 16a | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide | | Authors: | Barancokova, M, Skok, Z, Benek, O, Cruz, C.D, Tammela, P, Tomasic, T, Zidar, N, Masic, L.P, Zega, A, Stevenson, C.E.M, Mundy, J, Lawson, D.M, Maxwell, A.M, Kikelj, D, Ilas, J. | | Deposit date: | 2020-03-20 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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5IDM
 | | Bifunctional histidine kinase CckA (domain, CA) in complex with c-di-GMP and AMPPNP/Mg2+ | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Cell cycle histidine kinase CckA, MAGNESIUM ION, ... | | Authors: | Dubey, B.N, Schirmer, T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-10-05 | | Last modified: | 2022-09-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cyclic di-GMP mediates a histidine kinase/phosphatase switch by noncovalent domain cross-linking.
Sci Adv, 2, 2016
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1I5B
 | | STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADPNP AND MANGANESE | | Descriptor: | ACETATE ION, CHEMOTAXIS PROTEIN CHEA, MANGANESE (II) ION, ... | | Authors: | Bilwes, A.M, Quezada, C.M, Croal, L.R, Crane, B.R, Simon, M.I. | | Deposit date: | 2001-02-26 | | Release date: | 2001-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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1I5C
 | | STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHEMOTAXIS PROTEIN CHEA | | Authors: | Bilwes, A.M, Quezada, C.M, Croal, L.R, Crane, B.R, Simon, M.I. | | Deposit date: | 2001-02-26 | | Release date: | 2001-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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1ID0
 | | CRYSTAL STRUCTURE OF THE NUCLEOTIDE BOND CONFORMATION OF PHOQ KINASE DOMAIN | | Descriptor: | MAGNESIUM ION, PHOQ HISTIDINE KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Marina, A, Mott, C, Auyzenberg, A, Waldburger, C.D, Hendrickson, W.A. | | Deposit date: | 2001-04-02 | | Release date: | 2001-10-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and mutational analysis of the PhoQ histidine kinase catalytic domain. Insight into the reaction mechanism.
J.Biol.Chem., 276, 2001
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1I59
 | | STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ADPNP AND MAGENSIUM | | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHEMOTAXIS PROTEIN CHEA, ... | | Authors: | Bilwes, A.M, Quezada, C.M, Croal, L.R, Crane, B.R, Simon, M.I. | | Deposit date: | 2001-02-26 | | Release date: | 2001-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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1I58
 | | STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ATP ANALOG ADPCP AND MAGNESIUM | | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHEMOTAXIS PROTEIN CHEA, ... | | Authors: | Bilwes, A.M, Quezada, C.M, Croal, L.R, Crane, B.R, Simon, M.I. | | Deposit date: | 2001-02-26 | | Release date: | 2001-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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1I5A
 | | STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADPCP AND MANGANESE | | Descriptor: | CHEMOTAXIS PROTEIN CHEA, MANGANESE (II) ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Bilwes, A.M, Quezada, C.M, Croal, L.R, Crane, B.R, Simon, M.I. | | Deposit date: | 2001-02-26 | | Release date: | 2001-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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