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2VIJ
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Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide
分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
著者Beswick, P, Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Gleave, R, Hawkins, J, Hussain, I, Johnson, C.N, Macpherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Skidmore, J, Soleil, V, Smith, K.J, Stanway, S, Stemp, G, Stuart, A, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-04
公開日2008-01-29
最終更新日2019-09-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ7
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Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-06
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ9
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Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-07
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIZ
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Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-06
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VJ6
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Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-06
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIY
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BU of 2viy by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-12-06
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
1XSF
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BU of 1xsf by Molmil
Solution structure of a resuscitation promoting factor domain from Mycobacterium tuberculosis
分子名称: Probable resuscitation-promoting factor rpfB
著者Cohen-Gonsaud, M, Barthe, P, Henderson, B, Ward, J, Roumestand, C, Keep, N.H.
登録日2004-10-19
公開日2005-02-15
最終更新日2022-03-02
実験手法SOLUTION NMR
主引用文献The structure of a resuscitation-promoting factor domain from Mycobacterium tuberculosis shows homology to lysozymes
Nat.Struct.Mol.Biol., 12, 2005
2VIE
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BU of 2vie by Molmil
Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide
分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
著者Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G.
登録日2007-11-30
公開日2008-01-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
3ZRR
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Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus
分子名称: 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, CALCIUM ION, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT)
著者Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J.
登録日2011-06-17
公開日2012-06-27
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus
Acta Crystallogr.,Sect.D, 68, 2012
3ZRP
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Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus
分子名称: PYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT)
著者Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J.
登録日2011-06-17
公開日2012-06-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus
Acta Crystallogr.,Sect.D, 68, 2012
3ZRQ
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Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus
分子名称: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT)
著者Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J.
登録日2011-06-17
公開日2012-06-27
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus
Acta Crystallogr.,Sect.D, 68, 2012
8P0D
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BU of 8p0d by Molmil
Human 14-3-3 sigma in complex with human MDM2 peptide
分子名称: 14-3-3 protein sigma, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Roversi, P, Ward, J, Doveston, R, Kwon, H, Romartinez Alonso, B.
登録日2023-05-10
公開日2024-02-21
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization.
J.Biol.Chem., 300, 2024
4QFR
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Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor
分子名称: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-21
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.34 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFS
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Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor
分子名称: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-21
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4CMF
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BU of 4cmf by Molmil
The (R)-selective transaminase from Nectria haematococca with inhibitor bound
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, AMINOTRANSFERASE, ...
著者Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J.
登録日2014-01-16
公開日2014-03-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca.
FEBS J., 281, 2014
4CMD
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The (R)-selective transaminase from Nectria haematococca
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
著者Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J.
登録日2014-01-16
公開日2014-03-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca.
FEBS J., 281, 2014
5KQ5
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AMPK bound to allosteric activator
分子名称: 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2016-07-05
公開日2016-08-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.41 Å)
主引用文献Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
8EGU
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Branched chain ketoacid dehydrogenase kinase complexes
分子名称: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
著者Liu, S.
登録日2022-09-13
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.923 Å)
主引用文献Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGF
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Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
分子名称: (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, ...
著者Liu, S.
登録日2022-09-12
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGD
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BU of 8egd by Molmil
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
分子名称: 5-(4-methoxyphenyl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Liu, S.
登録日2022-09-12
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.047 Å)
主引用文献Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGQ
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Branched chain ketoacid dehydrogenase kinase complexes
分子名称: (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
著者Liu, S.
登録日2022-09-13
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.955 Å)
主引用文献Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
6HT1
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Crystal structure of MLLT1 (ENL) YEATS domain in complexed with SGC-iMLLT (compound 92)
分子名称: 1,2-ETHANEDIOL, 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ...
著者Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-10-02
公開日2018-10-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
6HT0
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Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94
分子名称: 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ...
著者Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-10-02
公開日2018-10-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
6E4T
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Structure of AMPK bound to activator
分子名称: 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2018-07-18
公開日2018-08-08
最終更新日2018-09-05
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
6E4U
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Structure of AMPK bound to activator
分子名称: 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2018-07-18
公開日2018-08-08
最終更新日2018-09-05
実験手法X-RAY DIFFRACTION (3.27 Å)
主引用文献Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018

 

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