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: | 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
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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: | 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
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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: | 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
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3Q5L
 | | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K 213 in the presence of 17-AEP-geldanamycin | | Descriptor: | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, Heat shock protein 83-1 | | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Hutchinson, A, MacKenzie, F, Fairlamb, A, Cossar, D, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-28 | | Release date: | 2011-02-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K 213 in the presence of 17-AEP-geldanamycin.
To be Published
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3Q5K
 | | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of an inhibitor | | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide, Heat shock protein 83-1 | | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Hutchinson, A, MacKenzie, F, Fairlamb, A, Cossar, D, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-28 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of an inhibitor
To be Published
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3Q5J
 | | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of 17-DMAP-geldanamycin | | Descriptor: | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, Heat shock protein 83-1 | | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Hutchinson, A, MacKenzie, F, Fairlamb, A, Cossar, D, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-28 | | Release date: | 2011-02-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of 17-DMAP-geldanamycin.
To be Published
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4P8O
 | | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | | Authors: | Jacobs, M.D. | | Deposit date: | 2014-03-31 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.
J.Med.Chem., 57, 2014
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4PL9
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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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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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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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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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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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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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1I5D
 | | STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH TNP-ATP | | Descriptor: | CHEMOTAXIS PROTEIN CHEA, SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE, SULFATE 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 (2.9 Å) | | Cite: | Nucleotide binding by the histidine kinase CheA.
Nat.Struct.Biol., 8, 2001
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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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3SL2
 | | ATP Forms a Stable Complex with the Essential Histidine Kinase WalK (YycG) Domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Sensor histidine kinase yycG | | Authors: | Celikel, R, Veldore, V.H, Mathews, I, Devine, K, Varughese, K.I. | | Deposit date: | 2011-06-23 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | ATP forms a stable complex with the essential histidine kinase WalK (YycG) domain.
Acta Crystallogr.,Sect.D, 68, 2012
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3U2D
 | | S. aureus GyrB ATPase domain in complex with small molecule inhibitor | | Descriptor: | 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | | Deposit date: | 2011-10-03 | | Release date: | 2012-01-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
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3TTZ
 | | Crystal structure of a topoisomerase ATPase inhibitor | | Descriptor: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | | Authors: | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | | Deposit date: | 2011-09-15 | | Release date: | 2011-11-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy.
Bioorg.Med.Chem.Lett., 21, 2011
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3U2K
 | | S. aureus GyrB ATPase domain in complex with a small molecule inhibitor | | Descriptor: | 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | | Deposit date: | 2011-10-03 | | Release date: | 2012-01-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
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6KZX
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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6L01
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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6KZV
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