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6VUW
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BU of 6vuw by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT368
分子名称: (7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, GLYCEROL, N-acetyltransferase Eis, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.87 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VUR
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BU of 6vur by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366
分子名称: 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VV3
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BU of 6vv3 by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1358
分子名称: 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VUS
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BU of 6vus by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT379
分子名称: 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide, GLYCEROL, N-acetyltransferase Eis
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VV2
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BU of 6vv2 by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1348
分子名称: 2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VUT
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BU of 6vut by Molmil
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT392
分子名称: 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
6VUX
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Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT388
分子名称: 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2020-02-16
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
8D1R
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BU of 8d1r by Molmil
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT520
分子名称: 1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine, GLYCEROL, N-acetyltransferase Eis
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-05-27
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Discovery of substituted benzyloxy-benzylamine inhibitors of acetyltransferase Eis and their anti-mycobacterial activity.
Eur.J.Med.Chem., 242, 2022
8D25
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BU of 8d25 by Molmil
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT530
分子名称: 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine, GLYCEROL, N-acetyltransferase Eis
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-05-27
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of substituted benzyloxy-benzylamine inhibitors of acetyltransferase Eis and their anti-mycobacterial activity.
Eur.J.Med.Chem., 242, 2022
8D23
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BU of 8d23 by Molmil
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT529
分子名称: 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine, GLYCEROL, N-acetyltransferase Eis
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-05-27
公開日2022-09-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of substituted benzyloxy-benzylamine inhibitors of acetyltransferase Eis and their anti-mycobacterial activity.
Eur.J.Med.Chem., 242, 2022
8F55
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BU of 8f55 by Molmil
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis H37Rv in complex with inhibitor SGT1614
分子名称: (2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F57
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BU of 8f57 by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with inhibitor SGT1615
分子名称: (1E)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-12
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F4T
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BU of 8f4t by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with proguanil
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Punetha, A, Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F4W
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Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with venlafaxine
分子名称: 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F58
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BU of 8f58 by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with inhibitor SGT1616
分子名称: (1E)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-12
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F4Z
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BU of 8f4z by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chloroquine
分子名称: DI(HYDROXYETHYL)ETHER, GLYCEROL, N-acetyltransferase Eis, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F4U
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BU of 8f4u by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with azelastine
分子名称: 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-08
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F51
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BU of 8f51 by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with mefloquine
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8F4A
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BU of 8f4a by Molmil
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chlorhexidine
分子名称: 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine, GLYCEROL, N-acetyltransferase Eis
著者Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-10
公開日2023-02-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
8CT0
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BU of 8ct0 by Molmil
Crystal structure of FAD reductase CtcQ from Kitasatospora aureofaciens in complex with FAD and NAD
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Flavin reductase (NADH), ...
著者Hou, C, Tsodikov, O.V.
登録日2022-05-13
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Crystal structures and complex formation of halogenase CtcP and FAD reductase CtcQ from the chlortetracycline biosynthetic pathway
To Be Published
8E7Q
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BU of 8e7q by Molmil
Crystal Structure of FosB from Bacillus cereus with Zinc and 2-Phosphonopropionic acid
分子名称: (2S)-2-phosphonopropanoic acid, FORMIC ACID, MAGNESIUM ION, ...
著者Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K.
登録日2022-08-24
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
8E7R
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BU of 8e7r by Molmil
Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoacetate
分子名称: FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ...
著者Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K.
登録日2022-08-24
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.975 Å)
主引用文献Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
6VGD
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BU of 6vgd by Molmil
Crystal structure of the DNA binding domain (DBD) of human FLI1 and the complex of the DBD of human Runx2 with core binding factor beta (Cbfb), in complex with 16mer DNA CAGAGGATGTGGCTTC
分子名称: Core-binding factor subunit beta, DNA (5'-D(P*CP*AP*GP*AP*GP*GP*AP*TP*GP*TP*GP*GP*CP*TP*TP*C)-3'), DNA (5'-D(P*GP*AP*AP*GP*CP*CP*AP*CP*AP*TP*CP*CP*TP*CP*TP*G)-3'), ...
著者Hou, C, Tsodikov, O.V.
登録日2020-01-07
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (4.2 Å)
主引用文献Allosteric interference in oncogenic FLI1 and ERG transactions by mithramycins.
Structure, 29, 2021
6VG2
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BU of 6vg2 by Molmil
Crystal structure of the DNA binding domain of human transcription factor FLI1 in complex with 16-mer DNA CAGAGGATGTGGCTTC
分子名称: DNA (5'-D(*GP*AP*AP*GP*CP*CP*AP*CP*TP*TP*CP*CP*GP*GP*TP*C)-3'), DNA (5'-D(*GP*AP*CP*CP*GP*GP*AP*AP*GP*TP*GP*GP*CP*TP*TP*C)-3'), Friend leukemia integration 1 transcription factor
著者Hou, C, Tsodikov, O.V.
登録日2020-01-07
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.9 Å)
主引用文献Allosteric interference in oncogenic FLI1 and ERG transactions by mithramycins.
Structure, 29, 2021
6VGG
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BU of 6vgg by Molmil
Crystal structure of the DNA binding domains of human transcription factor ERG, human Runx2 bound to core binding factor beta (Cbfb), and mithramycin, in complex with 16mer DNA CAGAGGATGTGGCTTC
分子名称: Core-binding factor subunit beta, DNA (5'-D(P*CP*AP*GP*AP*GP*GP*AP*TP*GP*TP*GP*GP*CP*TP*TP*C)-3'), DNA (5'-D(P*GP*AP*AP*GP*CP*CP*AP*CP*AP*TP*CP*CP*TP*CP*TP*G)-3'), ...
著者Hou, C, Rohr, J, Tsodikov, O.V.
登録日2020-01-08
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (4.31 Å)
主引用文献Allosteric interference in oncogenic FLI1 and ERG transactions by mithramycins.
Structure, 29, 2021

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件を2024-09-11に公開中

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