7DQM
 
 | | E. coli GyrB ATPase domain in complex with Naringenin | | Descriptor: | 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ... | | Authors: | Yu, Y, Zhou, H. | | Deposit date: | 2020-12-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
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7DQS
 | | E. coli GyrB ATPase domain in complex with 2-chlorophenol | | Descriptor: | 1H-benzimidazol-2-amine, 2-CHLOROPHENOL, DNA gyrase subunit B, ... | | Authors: | Yu, Y, Zhou, H. | | Deposit date: | 2020-12-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
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7DQW
 | | E. coli GyrB ATPase domain in complex with 4-chlorophenol | | Descriptor: | 1H-benzimidazol-2-amine, 4-chlorophenol, DNA gyrase subunit B, ... | | Authors: | Yu, Y, Zhou, H. | | Deposit date: | 2020-12-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
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7C7N
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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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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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4B6C
 | | Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide | | Descriptor: | 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide, DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit B, SODIUM ION | | Authors: | Tucker, J.A, Shirude, P.S, Madhavapeddi, P, Hussein, S, Basu, R, Ghorpade, S. | | Deposit date: | 2012-08-09 | | Release date: | 2013-01-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis.
ACS Chem. Biol., 8, 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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4ASA
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, CHLORIDE ION, [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
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4DUH
 | | Crystal structure of 24 kDa domain of E. coli DNA gyrase B in complex with small molecule inhibitor | | Descriptor: | 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid, DNA gyrase subunit B | | Authors: | Brvar, M, Renko, M, Perdih, A, Solmajer, T, Turk, D. | | Deposit date: | 2012-02-22 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based discovery of substituted 4,5'-bithiazoles as novel DNA gyrase inhibitors.
J.Med.Chem., 55, 2012
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4ASB
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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4ASG
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, NICKEL (II) ION, [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-05-01 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
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4AS9
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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4ASF
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, NICKEL (II) ION | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-05-01 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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2Q8F
 | | Structure of pyruvate dehydrogenase kinase isoform 1 | | Descriptor: | POTASSIUM ION, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | | Authors: | Kato, M, Li, J, Chuang, J.L, Chuang, D.T. | | Deposit date: | 2007-06-10 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Distinct Structural Mechanisms for Inhibition of Pyruvate Dehydrogenase Kinase Isoforms by AZD7545, Dichloroacetate, and Radicicol.
Structure, 15, 2007
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1MU5
 | | Structure of topoisomerase subunit | | Descriptor: | CALCIUM ION, Type II DNA topoisomerase VI Subunit B | | Authors: | Corbett, K.D, Berger, J.M. | | Deposit date: | 2002-09-23 | | Release date: | 2003-01-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the topoisomerase VI-B subunit: implications for type II topoisomerase mechanism and evolution
Embo J., 22, 2003
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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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1MX0
 | | Structure of topoisomerase subunit | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SODIUM ION, ... | | Authors: | Corbett, K.D, Berger, J.M. | | Deposit date: | 2002-10-01 | | Release date: | 2003-01-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the topoisomerase VI-B subunit: implications for type II topoisomerase mechanism and evolution
Embo J., 22, 2003
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1GKZ
 | | Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) complxed with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Machius, M, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Chuang, D.T. | | Deposit date: | 2001-08-22 | | Release date: | 2001-10-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1GKX
 | | Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) | | Descriptor: | CHLORIDE ION, [3-METHYL-2-OXOBUTANOATE DEHYDROGENASE [LIPOAMIDE]] KINASE | | Authors: | Machius, M, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Chuang, D.T. | | Deposit date: | 2001-08-21 | | Release date: | 2001-10-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1GJV
 | | Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) complxed with ATP-gamma-S | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | | Authors: | Machius, M, Chuang, J.L, Wynn, M.R, Tomchick, D.R, Chuang, D.T. | | Deposit date: | 2001-08-03 | | Release date: | 2001-10-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase.
Proc.Natl.Acad.Sci.USA, 98, 2001
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4V26
 | | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE, ... | | Authors: | Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C. | | Deposit date: | 2014-10-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
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