4H81
 
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP | | Descriptor: | (2R)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H85
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-alpha-chloroisocaproate complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALPHA-CHLOROISOCAPROIC ACID, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4HXW
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HXZ
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HY1
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HYM
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-13 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HYP
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | DNA gyrase subunit B, MAGNESIUM ION, N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide | | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | | Deposit date: | 2012-11-13 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HZ0
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine, DNA topoisomerase 4 subunit B, MAGNESIUM ION | | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | | Deposit date: | 2012-11-14 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HZ5
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, DNA topoisomerase IV, B subunit | | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | | Deposit date: | 2012-11-14 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4I3H
 | | A three-gate structure of topoisomerase IV from Streptococcus pneumoniae | | Descriptor: | DNA (5'-D(*CP*AP*AP*AP*GP*GP*CP*GP*GP*TP*AP*AP*TP*AP*CP*GP*GP*TP*TP*AP*TP*CP*CP*AP*CP*AP*GP*AP*AP*TP*CP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*GP*AP*TP*TP*CP*TP*GP*TP*GP*GP*AP*TP*AP*AP*CP*CP*GP*TP*AP*TP*TP*AP*CP*CP*GP*CP*CP*TP*TP*TP*G)-3'), MAGNESIUM ION, ... | | Authors: | Laponogov, I, Veselkov, D.A, Pan, X.-S, Crevel, I, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2012-11-26 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of an 'open' clamp type II topoisomerase-DNA complex provides a mechanism for DNA capture and transport.
Nucleic Acids Res., 41, 2013
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4I5S
 | | Structure and function of sensor histidine kinase | | Descriptor: | Putative histidine kinase CovS; VicK-like protein | | Authors: | Cai, Y. | | Deposit date: | 2012-11-28 | | Release date: | 2013-03-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Mechanistic insights revealed by the crystal structure of a histidine kinase with signal transducer and sensor domains
Plos Biol., 11, 2013
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4JAS
 | | Structural basis of a rationally rewired protein-protein interface (HK853mutant A268V, A271G, T275M, V294T and D297E and RR468mutant V13P, L14I, I17M and N21V) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Histidine kinase, MAGNESIUM ION, ... | | Authors: | Podgornaia, A.I, Casino, P, Marina, A, Laub, M.T. | | Deposit date: | 2013-02-19 | | Release date: | 2013-09-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of a rationally rewired protein-protein interface critical to bacterial signaling
Structure, 21, 2013
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4JAU
 | | Structural basis of a rationally rewired protein-protein interface (HK853mutant A268V, A271G, T275M, V294T and D297E) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Histidine kinase | | Authors: | Podgornaia, A.I, Casino, P, Marina, A, Laub, M.T. | | Deposit date: | 2013-02-19 | | Release date: | 2013-09-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of a rationally rewired protein-protein interface critical to bacterial signaling
Structure, 21, 2013
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4JAV
 | | Structural basis of a rationally rewired protein-protein interface (HK853wt and RR468mutant V13P, L14I, I17M and N21V) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Histidine kinase, ... | | Authors: | Podgornaia, A.I, Casino, P, Marina, A, Laub, M.T. | | Deposit date: | 2013-02-19 | | Release date: | 2013-09-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of a rationally rewired protein-protein interface critical to bacterial signaling
Structure, 21, 2013
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4JPB
 | | The structure of a ternary complex between CheA domains P4 and P5 with CheW and with an unzipped fragment of TM14, a chemoreceptor analog from Thermotoga maritima. | | Descriptor: | Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein | | Authors: | Li, X, Bayas, C, Bilwes, A.M, Crane, B.R. | | Deposit date: | 2013-03-19 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.186 Å) | | Cite: | The 3.2 angstrom resolution structure of a receptor: CheA:CheW signaling complex defines overlapping binding sites and key residue interactions within bacterial chemosensory arrays.
Biochemistry, 52, 2013
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4JUO
 | | A low-resolution three-gate structure of topoisomerase IV from Streptococcus pneumoniae in space group H32 | | Descriptor: | (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, DNA topoisomerase 4 subunit A, DNA topoisomerase 4 subunit B, ... | | Authors: | Laponogov, I, Veselkov, D.A, Pan, X.-S, Crevel, I, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2013-03-25 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (6.53 Å) | | Cite: | Structure of an 'open' clamp type II topoisomerase-DNA complex provides a mechanism for DNA capture and transport.
Nucleic Acids Res., 41, 2013
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4K4O
 | | The DNA Gyrase B ATP binding domain of Enterococcus faecalis in complex with a small molecule inhibitor | | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | | Deposit date: | 2013-04-12 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial
activity
To be Published
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4KFG
 | | The DNA Gyrase B ATP binding domain of Escherichia coli in complex with a small molecule inhibitor. | | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, SULFATE ION | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | | Deposit date: | 2013-04-26 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial activity
To be Published
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4KP4
 | | Deciphering cis-trans directionality and visualizing autophosphorylation in histidine kinases. | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, Osmolarity sensor protein EnvZ, ... | | Authors: | Casino, P, Miguel-Romero, L, Marina, A. | | Deposit date: | 2013-05-13 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Visualizing autophosphorylation in histidine kinases.
Nat Commun, 5, 2014
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4KQV
 | | Topoisomerase iv atp binding domain of francisella tularensis in complex with a small molecule inhibitor | | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, IODIDE ION, Topoisomerase IV, ... | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | | Deposit date: | 2013-05-15 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity
To be Published
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4KSG
 | | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (4-[(1S,5R,6R)-6-AMINO-1-METHYL-3-AZABICYCLO[3.2.0]HEPT-3-YL]-6-FLUORO-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE) | | Descriptor: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | | 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 (1.75 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity
To be Published
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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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4KTN
 | | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor ((3S)-1-[2-(PYRIDO[2,3-B]PYRAZIN-7-YLSULFANYL)-9H-PYRIMIDO[4,5-B]INDOL-4-YL]PYRROLIDIN-3-AMINE) | | Descriptor: | (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B | | Authors: | Bensen, D.C, Akers-rodriguez, S, Tari, L.W. | | Deposit date: | 2013-05-20 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity
To be Published
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4LP0
 | | Crystal structure of a topoisomerase ATP inhibitor | | Descriptor: | 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid, Topoisomerase IV subunit B | | Authors: | Basarab, G.S, Manchester, J.I, Bist, S, Boriack-Sjodin, P.A, Dangel, B, Illingsworth, R, Uria-Nickelsen, M, Sherer, B.A, Sriram, S, Eakin, A.E. | | Deposit date: | 2013-07-14 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 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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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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