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PDB: 442 件
7DQS
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E. coli GyrB ATPase domain in complex with 2-chlorophenol
分子名称: 1H-benzimidazol-2-amine, 2-CHLOROPHENOL, DNA gyrase subunit B, ...
著者Yu, Y, Zhou, H.
登録日2020-12-24
公開日2021-10-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQW
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E. coli GyrB ATPase domain in complex with 4-chlorophenol
分子名称: 1H-benzimidazol-2-amine, 4-chlorophenol, DNA gyrase subunit B, ...
著者Yu, Y, Zhou, H.
登録日2020-12-24
公開日2021-10-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
3ZXO
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BU of 3zxo by Molmil
CRYSTAL STRUCTURE OF THE MUTANT ATP-BINDING DOMAIN OF MYCOBACTERIUM TUBERCULOSIS DOSS
分子名称: ACETATE ION, GLYCEROL, REDOX SENSOR HISTIDINE KINASE RESPONSE REGULATOR DEVS, ...
著者Cho, H.Y, Cho, H.J, Kang, B.S.
登録日2011-08-13
公開日2011-08-24
最終更新日2013-05-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Activation of ATP Binding for the Autophosphorylation of Doss, a Mycobacterium Tuberculosis Histidine Kinase Lacking an ATP-Lid Motif.
J.Biol.Chem., 288, 2013
4BAE
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Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis
分子名称: 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, ...
著者Read, J.A, Gingell, H.G, Madhavapeddi, P.
登録日2012-09-13
公開日2013-10-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献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
4ASG
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BU of 4asg by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
分子名称: 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
著者Roe, S.M, Prodromou, C.
登録日2012-05-01
公開日2013-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
4AS9
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BU of 4as9 by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
分子名称: 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
著者Roe, S.M, Prodromou, C.
登録日2012-04-30
公開日2013-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
4ASF
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The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
分子名称: (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
著者Roe, S.M, Prodromou, C.
登録日2012-05-01
公開日2013-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
1ZW9
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Yeast HSP82 in complex with the Novel HSP90 Inhibitor 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
分子名称: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, HSP82
著者Immormino, R.M, Gewirth, D.T, Chiosis, G.
登録日2005-06-03
公開日2006-06-13
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Inhibitory Ligands Adopt Different Conformations When Bound to Hsp90 or GRP94: Implications for Paralog-specific Drug Design
To be Published
4ASA
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BU of 4asa by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
分子名称: 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
著者Roe, S.M, Prodromou, C.
登録日2012-04-30
公開日2013-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
1ZWH
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BU of 1zwh by Molmil
Yeast Hsp82 in complex with the novel Hsp90 inhibitor Radester amine
分子名称: 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE, ATP-dependent molecular chaperone HSP82
著者Immormino, R.M, Blagg, B.S, Gewirth, D.T.
登録日2005-06-03
公開日2006-06-13
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Inhibitory Ligands Adopt Different Conformations When Bound to Hsp90 or GRP94: Implications for Paralog-specific Drug Design
To be Published
2AKP
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BU of 2akp by Molmil
Hsp90 Delta24-N210 mutant
分子名称: ATP-dependent molecular chaperone HSP82
著者Richter, K, Moser, S, Hagn, F, Friedrich, R, Hainzl, O, Heller, M, Schlee, S, Kessler, H, Reinstein, J, Buchner, J.
登録日2005-08-03
公開日2006-01-31
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Intrinsic inhibition of the Hsp90 ATPase activity.
J.Biol.Chem., 281, 2006
1YS3
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BU of 1ys3 by Molmil
Crystal Structure of the ATP binding domain of PrrB from Mycobacterium Tuberculosis
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Sensor-type histidine kinase prrB
著者Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日2005-02-07
公開日2005-07-12
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of ATP binding domain of Hidtidine Kinase from MTB
To be Published
1YSR
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BU of 1ysr by Molmil
Crystal Structure of ATP binding domain of PrrB from Mycobacterium Tuberculosis
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Sensor-type histidine kinase prrB
著者Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日2005-02-09
公開日2005-07-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal Structure of ATP binding domain of PrrB from Mycobacterium Tuberculosis
To be published
4CE3
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Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.
分子名称: 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
著者Roe, S.M, Parry-Morris, S, Prodromou, C.
登録日2013-11-08
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
4CE2
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BU of 4ce2 by Molmil
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.
分子名称: (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
著者Roe, S.M, Parry-Morris, S, Prodromou, C.
登録日2013-11-08
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Synthesis of macrolactam analogues of radicicol and their binding to heat shock protein Hsp90.
Org. Biomol. Chem., 12, 2014
4ASB
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BU of 4asb by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
分子名称: (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
著者Roe, S.M, Prodromou, C.
登録日2012-04-30
公開日2013-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.08 Å)
主引用文献Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
4CE1
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Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.
分子名称: 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
著者Roe, S.M, Parry-Morris, S, Prodromou, C.
登録日2013-11-08
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Org.Biomol.Chem., 12, 2014
4B6C
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Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide
分子名称: 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
著者Tucker, J.A, Shirude, P.S, Madhavapeddi, P, Hussein, S, Basu, R, Ghorpade, S.
登録日2012-08-09
公開日2013-01-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis.
ACS Chem. Biol., 8, 2013
3ZXQ
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BU of 3zxq by Molmil
CRYSTAL STRUCTURE OF THE ATP-BINDING DOMAIN OF MYCOBACTERIUM TUBERCULOSIS DOST
分子名称: CHLORIDE ION, HYPOXIA SENSOR HISTIDINE KINASE RESPONSE REGULATOR DOST
著者Cho, H.Y, Cho, H.J, Kang, B.S.
登録日2011-08-15
公開日2011-08-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Activation of ATP Binding for the Autophosphorylation of Doss, a Mycobacterium Tuberculosis Histidine Kinase Lacking an ATP-Lid Motif.
J.Biol.Chem., 288, 2013
2BRC
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BU of 2brc by Molmil
Structure of a Hsp90 Inhibitor bound to the N-terminus of Yeast Hsp90.
分子名称: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
著者Roe, S.M, Pearl, L.H, Prodromou, C.
登録日2005-05-04
公開日2005-09-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2BRE
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BU of 2bre by Molmil
STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
分子名称: 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
著者Roe, S.M, Pearl, L.H, Prodromou, C.
登録日2005-05-04
公開日2005-09-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
4DUH
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BU of 4duh by Molmil
Crystal structure of 24 kDa domain of E. coli DNA gyrase B in complex with small molecule inhibitor
分子名称: 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid, DNA gyrase subunit B
著者Brvar, M, Renko, M, Perdih, A, Solmajer, T, Turk, D.
登録日2012-02-22
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-based discovery of substituted 4,5'-bithiazoles as novel DNA gyrase inhibitors.
J.Med.Chem., 55, 2012
4R3A
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BU of 4r3a by Molmil
Erythrobacter litoralis EL346 blue-light activated histidine kinase
分子名称: Blue-light-activated histidine kinase 2, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Tomchick, D.R, Rivera-Cancel, G, Gardner, K.H.
登録日2014-08-14
公開日2014-12-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.92 Å)
主引用文献Full-length structure of a monomeric histidine kinase reveals basis for sensory regulation.
Proc.Natl.Acad.Sci.USA, 111, 2014
1JM6
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Pyruvate dehydrogenase kinase, isozyme 2, containing ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Pyruvate dehydrogenase kinase, ...
著者Steussy, C.N, Popov, K.M, Bowker-Kinley, M.M, Sloan, R.B, Harris, R.A, Hamilton, J.A.
登録日2001-07-17
公開日2001-10-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of pyruvate dehydrogenase kinase. Novel folding pattern for a serine protein kinase.
J.Biol.Chem., 276, 2001
8ZM2
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BU of 8zm2 by Molmil
Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16
分子名称: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate
著者Akai, S, Orita, T, Nomura, A, Adachi, T.
登録日2024-05-22
公開日2024-06-19
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024

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