3ZKD
 
 | | CRYSTAL STRUCTURE OF THE ATPASE REGION OF Mycobacterium tuberculosis GyrB WITH AMPPNP | | Descriptor: | DNA GYRASE SUBUNIT B, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Agrawal, A, Roue, M, Spitzfaden, C, Petrella, S, Aubry, A, Volker, C, Mossakowska, D, Hann, M, Bax, B, Mayer, C. | | Deposit date: | 2013-01-22 | | Release date: | 2013-09-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Mycobacterium Tuberculosis DNA Gyrase ATPase Domain Structures Suggest a Dissociative Mechanism that Explains How ATP Hydrolysis is Coupled to Domain Motion.
Biochem.J., 456, 2013
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3ZKB
 | | CRYSTAL STRUCTURE OF THE ATPASE REGION OF Mycobacterium tuberculosis GyrB WITH AMPPNP | | Descriptor: | DNA GYRASE SUBUNIT B, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Agrawal, A, Roue, M, Spitzfaden, C, Petrella, S, Aubry, A, Volker, C, Mossakowska, D, Hann, M, Bax, B, Mayer, C. | | Deposit date: | 2013-01-22 | | Release date: | 2013-09-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mycobacterium Tuberculosis DNA Gyrase ATPase Domain Structures Suggest a Dissociative Mechanism that Explains How ATP Hydrolysis is Coupled to Domain Motion.
Biochem.J., 456, 2013
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3ZM7
 | | CRYSTAL STRUCTURE OF THE ATPASE REGION OF Mycobacterium tuberculosis GyrB WITH AMPPCP | | Descriptor: | DNA GYRASE SUBUNIT B, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Agrawal, A, Roue, M, Spitzfaden, C, Petrella, S, Aubry, A, Volker, C, Mossakowska, D, Hann, M, Bax, B, Mayer, C. | | Deposit date: | 2013-02-05 | | Release date: | 2013-09-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Mycobacterium Tuberculosis DNA Gyrase ATPase Domain Structures Suggest a Dissociative Mechanism that Explains How ATP Hydrolysis is Coupled to Domain Motion.
Biochem.J., 456, 2013
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4BAE
 | | Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis | | Descriptor: | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid, CALCIUM ION, DNA GYRASE SUBUNIT B, ... | | Authors: | Read, J.A, Gingell, H.G, Madhavapeddi, P. | | Deposit date: | 2012-09-13 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Pyrrolamides as Mycobacterial Gyrb ATPase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis.
Antimicrob.Agents Chemother., 58, 2014
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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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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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4MOT
 | | Structure of Streptococcus pneumonia pare in complex with AZ13072886 | | Descriptor: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea, Topoisomerase IV subunit B | | Authors: | Ogg, D, Boriack-Sjodin, P.A. | | Deposit date: | 2013-09-12 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy.
Bioorg.Med.Chem.Lett., 24, 2014
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4MPN
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS10 | | Descriptor: | 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-13 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MP7
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA7 | | Descriptor: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MPE
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS8 | | Descriptor: | 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MPC
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2 | | Descriptor: | 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MP2
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1 | | Descriptor: | (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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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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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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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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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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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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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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4CE2
 | | Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. | | Descriptor: | (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Parry-Morris, S, Prodromou, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90.
Org. Biomol. Chem., 12, 2014
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4CE3
 | | Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. | | Descriptor: | 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Parry-Morris, S, Prodromou, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
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4CE1
 | | Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. | | Descriptor: | 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Parry-Morris, S, Prodromou, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
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4BIX
 | | Crystal structure of CpxAHDC (monoclinic form 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, SENSOR PROTEIN CPXA, ... | | Authors: | Mechaly, A.E, Sassoon, N, Betton, J.M, Alzari, P.M. | | Deposit date: | 2013-04-13 | | Release date: | 2014-02-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Plos Biol., 12, 2014
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4BIV
 | | Crystal structure of CpxAHDC (trigonal form) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, SENSOR PROTEIN CPXA | | Authors: | Mechaly, A.E, Sassoon, N, Betton, J.M, Alzari, P.M. | | Deposit date: | 2013-04-13 | | Release date: | 2014-02-12 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Plos Biol., 12, 2014
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4BIY
 | | Crystal structure of CpxAHDC (monoclinic form 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SENSOR PROTEIN CPXA, SULFATE ION | | Authors: | Mechaly, A.E, Sassoon, N, Betton, J.M, Alzari, P.M. | | Deposit date: | 2013-04-13 | | Release date: | 2014-02-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Plos Biol., 12, 2014
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4BIU
 | | Crystal structure of CpxAHDC (orthorhombic form 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SENSOR PROTEIN CPXA, SULFATE ION | | Authors: | Mechaly, A.E, Sassoon, N, Betton, J.M, Alzari, P.M. | | Deposit date: | 2013-04-13 | | Release date: | 2014-02-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Plos Biol., 12, 2014
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