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PDB: 442 件
3O6O
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Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021
分子名称: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL
著者Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC)
登録日2010-07-29
公開日2010-08-18
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
5CTY
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BU of 5cty by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ...
著者Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
登録日2015-07-24
公開日2016-02-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5D7D
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BU of 5d7d by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ...
著者Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
登録日2015-08-13
公開日2015-11-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5D7C
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BU of 5d7c by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ...
著者Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
登録日2015-08-13
公開日2015-11-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
5D7R
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Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ...
著者Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
登録日2015-08-14
公開日2015-11-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
3OPD
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BU of 3opd by Molmil
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative
分子名称: 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83
著者Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC)
登録日2010-08-31
公開日2010-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
3OMU
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BU of 3omu by Molmil
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a thienopyrimidine derivative
分子名称: 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, Heat shock protein 83
著者Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC)
登録日2010-08-27
公開日2010-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
2FXS
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BU of 2fxs by Molmil
Yeast HSP82 in complex with the novel HSP90 Inhibitor Radamide
分子名称: ATP-dependent molecular chaperone HSP82, GLYCEROL, METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
著者Immormino, R.M, Gewirth, D.T.
登録日2006-02-06
公開日2007-02-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Different poses for ligand and chaperone in inhibitor-bound Hsp90 and GRP94: implications for paralog-specific drug design.
J.Mol.Biol., 388, 2009
3Q5K
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BU of 3q5k by Molmil
Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of an inhibitor
分子名称: 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
著者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)
登録日2010-12-28
公開日2011-02-23
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献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
3Q5L
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BU of 3q5l by Molmil
Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K 213 in the presence of 17-AEP-geldanamycin
分子名称: (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
著者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)
登録日2010-12-28
公開日2011-02-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献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
8SBM
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BU of 8sbm by Molmil
Crystal structure of the wild-type Catalytic ATP-binding domain of Mtb DosS
分子名称: 1,2-ETHANEDIOL, GAF domain-containing protein, SODIUM ION, ...
著者Larson, G, Shi, K, Aihara, H, Bhagi-Damodaran, A.
登録日2023-04-03
公開日2023-11-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Understanding ATP Binding to DosS Catalytic Domain with a Short ATP-Lid.
Biochemistry, 62, 2023
2CGF
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BU of 2cgf by Molmil
A RADICICOL ANALOGUE BOUND TO THE ATP BINDING SITE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE
分子名称: (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
著者Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J.
登録日2006-03-02
公開日2006-11-29
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
3Q5J
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BU of 3q5j by Molmil
Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of 17-DMAP-geldanamycin
分子名称: (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
著者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)
登録日2010-12-28
公開日2011-02-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
8H70
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BU of 8h70 by Molmil
Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase from Vibrio cholera
分子名称: DI(HYDROXYETHYL)ETHER, Phosphate regulon sensor protein PhoR
著者Jia, R, Zhao, W, Hattori, M.
登録日2022-10-18
公開日2023-02-15
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystal structure of the catalytic ATP-binding domain of the PhoR sensor histidine kinase.
Proteins, 91, 2023
8OYQ
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BU of 8oyq by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13
分子名称: Chemotaxis protein CheA, quinazolin-2-amine
著者Adhav, A, Marina, A.
登録日2023-05-05
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13
To Be Published
8OYZ
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BU of 8oyz by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10
分子名称: 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-05
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10
To Be Published
8OZ9
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BU of 8oz9 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383
分子名称: 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383
To Be Published
8P3R
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BU of 8p3r by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
分子名称: 9~{H}-purine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-18
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
To Be Published
8P3N
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BU of 8p3n by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
分子名称: 9-METHYL-9H-PURIN-6-AMINE, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-18
公開日2024-06-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
To Be Published
8P59
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BU of 8p59 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
分子名称: 7-(2-phenylethoxy)quinazolin-2-amine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-23
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
To Be Published
8PF2
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BU of 8pf2 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16
分子名称: Chemotaxis protein CheA, RESORCINOL
著者Adhav, A, Marina, A.
登録日2023-06-15
公開日2024-06-26
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Repurposing Hsp90 inhibitors as antimicrobials targeting two-component systems identifies compounds leading to loss of bacterial membrane integrity.
Microbiol Spectr, 2024
6TTG
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BU of 6ttg by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, ...
著者Welin, M, Kimbung, R, Focht, D.
登録日2019-12-27
公開日2020-12-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens.
Eur.J.Med.Chem., 213, 2021
3FV5
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BU of 3fv5 by Molmil
Crystal Structure of E. coli Topoisomerase IV co-complexed with inhibitor
分子名称: 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea, DNA topoisomerase 4 subunit B
著者Wei, Y, Charifson, P, LeTiran, A.
登録日2009-01-15
公開日2010-01-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and syntheses of novel C7-derived-aminobenzimidazole ureas: bacterial gyrase/topoisomerase IV inhibitors with potent Gram-positve antibacterial activity
To be Published
5BOC
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BU of 5boc by Molmil
Crystal structure of topoisomerase ParE inhibitor
分子名称: 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G.Y, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
To be published
5BOD
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BU of 5bod by Molmil
Crystal structure of Streptococcus pneumonia ParE inhibitor
分子名称: (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B
著者Tan, Y.W, Chen, G, Hung, A.W, Hill, J.
登録日2015-05-27
公開日2015-06-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Application of Fragment-based Drug Discovery against DNA GyraseB
to be published

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件を2024-07-24に公開中

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