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PDB: 33 件

6XVF
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BU of 6xvf by Molmil
Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Amporndanai, K, Hasnain, S.S, Antonyuk, S.V.
登録日2020-01-21
公開日2020-07-22
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites.
Front Cell Infect Microbiol, 10, 2020
6HAW
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BU of 6haw by Molmil
Crystal structure of bovine cytochrome bc1 in complex with 2-pyrazolyl quinolone inhibitor WDH2G7
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, ...
著者Amporndanai, K, Hong, W.D, O'Neill, P.M, Hasnain, S.S, Antonyuk, S.V.
登録日2018-08-08
公開日2019-01-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献Potent Antimalarial 2-Pyrazolyl Quinolonebc1(Qi) Inhibitors with Improved Drug-like Properties.
ACS Med Chem Lett, 9, 2018
5OKD
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BU of 5okd by Molmil
Crystal structure of bovine Cytochrome bc1 in complex with inhibitor SCR0911.
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Amporndanai, K, O'Neill, P.M, Hasnain, S.S, Antonyuk, S.V.
登録日2017-07-25
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
7T8F
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BU of 7t8f by Molmil
G93A mutant of human SOD1 bound with Ebselen in P21 space group
分子名称: ACETATE ION, N-phenyl-2-selanylbenzamide, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2021-12-16
公開日2023-01-25
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8E
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BU of 7t8e by Molmil
G93A mutant of human SOD1 in P21 space group
分子名称: ACETATE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2021-12-16
公開日2023-01-25
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8H
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BU of 7t8h by Molmil
G93A mutant of human SOD1 bound with MR6-26-2 in P21 space group
分子名称: ACETATE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2021-12-16
公開日2023-01-25
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8G
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BU of 7t8g by Molmil
G93A mutant of human SOD1 bound with MR6-8-2 in P21 space group
分子名称: ACETATE ION, SELENIUM ATOM, SULFATE ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2021-12-16
公開日2023-01-25
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7BAJ
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BU of 7baj by Molmil
Crystal structure of ligand-free SARS-CoV-2 main protease
分子名称: Main Protease
著者Amporndanai, K, O'Neill, P.M, Hasnain, S.S.
登録日2020-12-15
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives.
Nat Commun, 12, 2021
7BAK
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BU of 7bak by Molmil
Crystal structure of SARS-CoV-2 main protease treated with ebselen
分子名称: Main Protease, SELENIUM ATOM
著者Amporndanai, K, O'Neill, P.M, Hasnain, S.S.
登録日2020-12-15
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives.
Nat Commun, 12, 2021
7BAL
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BU of 7bal by Molmil
Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2
分子名称: Main Protease, SELENIUM ATOM
著者Amporndanai, K, O'Neill, P.M, Hasnain, S.S.
登録日2020-12-15
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives.
Nat Commun, 12, 2021
6ZFU
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BU of 6zfu by Molmil
Crystal structure of bovine cytochrome bc1 in complex with quinolone inhibitor RKA066
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Amporndanai, K, O'Neill, P.M, Hong, W.D, Amewu, R.K, Pidathala, C, Berry, N.G, Biagini, G.A, Leung, S.C, Hasnain, S.S, Antonyuk, S.V.
登録日2020-06-17
公開日2021-06-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Targeting the ubiquinol-reduction (Qi) site of the mitochondrial cytochrome bc1 complex for the development of next generation quinolone antimalarials
To Be Published
6ZFT
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BU of 6zft by Molmil
Crystal structure of bovine cytochrome bc1 in complex with quinolone inhibitor CK-2-68
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Amporndanai, K, O'Neill, P.M, Hong, W.D, Amewu, R.K, Pidathala, C, Berry, N.G, Biagini, G.A, Leung, S.C, Hasnain, S.S, Antonyuk, S.V.
登録日2020-06-17
公開日2021-06-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Targeting the ubiquinol-reduction (Qi) site of the mitochondrial cytochrome bc1 complex for the development of next generation quinolone antimalarials
To Be Published
6ZFS
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BU of 6zfs by Molmil
Crystal structure of bovine cytochrome bc1 in complex with quinolone inhibitor WDH-1U-4
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Amporndanai, K, O'Neill, P.M, Hong, W.D, Amewu, R.K, Pidathala, C, Berry, N.G, Biagini, G.A, Leung, S.C, Hasnain, S.S, Antonyuk, S.V.
登録日2020-06-17
公開日2021-06-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Targeting the ubiquinol-reduction (Qi) site of the mitochondrial cytochrome bc1 complex for the development of next generation quinolone antimalarials
To Be Published
6Z4K
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BU of 6z4k by Molmil
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 6 in P21 space group
分子名称: CHLORIDE ION, Superoxide dismutase [Cu-Zn], ZINC ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4J
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BU of 6z4j by Molmil
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 5 in P21 space group
分子名称: CHLORIDE ION, Superoxide dismutase [Cu-Zn], ZINC ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4M
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BU of 6z4m by Molmil
A4V mutant of human SOD1 bound with 2-(pyridin-3-ylmethyl)benzoisoselenazolone derivative 10 in P21 space group
分子名称: CHLORIDE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4G
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BU of 6z4g by Molmil
A4V mutant of human SOD1 bound with ebselen in P21 space group
分子名称: ACETATE ION, CHLORIDE ION, N-phenyl-2-selanylbenzamide, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z3V
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BU of 6z3v by Molmil
A4V mutant of human SOD1 bound with N-aryl benzoisoselenazolone derivative 13 in P21 space group
分子名称: 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-22
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4I
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BU of 6z4i by Molmil
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 3 in P21 space group
分子名称: ACETATE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4O
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BU of 6z4o by Molmil
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 1 in P21 space group
分子名称: SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4H
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BU of 6z4h by Molmil
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 2 in P21 space group
分子名称: SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
6Z4L
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BU of 6z4l by Molmil
A4V mutant of human SOD1 bound with 2-(pyridin-3-ylmethyl)benzoisoselenazolone derivative 9 in P21 space group
分子名称: SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION, ...
著者Amporndanai, K, Hasnain, S.S.
登録日2020-05-25
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Ebiomedicine, 59, 2020
7R3V
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BU of 7r3v by Molmil
Crystal structure of bovine Cytochrome bc1 in complex with inhibitor CK-2-67.
分子名称: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
著者Pinthong, N, Amporndanai, K, O'Neill, P.M, Hasnain, S.S, Antonyuk, S.
登録日2022-02-07
公開日2022-08-10
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Targeting the Ubiquinol-Reduction (Q i ) Site of the Mitochondrial Cytochrome bc 1 Complex for the Development of Next Generation Quinolone Antimalarials.
Biology (Basel), 11, 2022
8UJY
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BU of 8ujy by Molmil
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
分子名称: (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5
著者Zhao, B, Amporndanai, K, Fesik, S.W.
登録日2023-10-11
公開日2023-12-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
6FO6
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BU of 6fo6 by Molmil
CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial inhibitor SCR0911
分子名称: 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol, Cytochrome b, Cytochrome b-c1 complex subunit 1, ...
著者Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P.
登録日2018-02-06
公開日2018-02-28
最終更新日2019-12-11
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018

 

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