1XSF
| Solution structure of a resuscitation promoting factor domain from Mycobacterium tuberculosis | Descriptor: | Probable resuscitation-promoting factor rpfB | Authors: | Cohen-Gonsaud, M, Barthe, P, Henderson, B, Ward, J, Roumestand, C, Keep, N.H. | Deposit date: | 2004-10-19 | Release date: | 2005-02-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | The structure of a resuscitation-promoting factor domain from Mycobacterium tuberculosis shows homology to lysozymes Nat.Struct.Mol.Biol., 12, 2005
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2VIJ
| 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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2007-12-04 | Release date: | 2008-01-29 | Last modified: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells. Bioorg.Med.Chem.Lett., 18, 2008
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2VJ9
| Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | 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. | Deposit date: | 2007-12-07 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VIZ
| 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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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2VJ6
| 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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VIE
| 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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2007-11-30 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VJ7
| 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 | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | 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. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VIY
| 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 | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide | Authors: | 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. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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3ZRR
| Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, CALCIUM ION, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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3ZRP
| Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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3ZRQ
| Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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6E4T
| Structure of AMPK bound to activator | Descriptor: | 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, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2018-07-18 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | 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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6E4U
| Structure of AMPK bound to activator | Descriptor: | 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, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2018-07-18 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | 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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6E4W
| Structure of AMPK bound to activator | Descriptor: | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]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, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2018-07-18 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | 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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8P0D
| Human 14-3-3 sigma in complex with human MDM2 peptide | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Roversi, P, Ward, J, Doveston, R, Kwon, H, Romartinez Alonso, B. | Deposit date: | 2023-05-10 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization. J.Biol.Chem., 300, 2024
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8OTV
| Crystal structure of NUDT14 complexed with novel compound | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2023-04-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
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4CMF
| The (R)-selective transaminase from Nectria haematococca with inhibitor bound | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, AMINOTRANSFERASE, ... | Authors: | Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J. | Deposit date: | 2014-01-16 | Release date: | 2014-03-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca. FEBS J., 281, 2014
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4CMD
| The (R)-selective transaminase from Nectria haematococca | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J. | Deposit date: | 2014-01-16 | Release date: | 2014-03-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca. FEBS J., 281, 2014
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5KQ5
| AMPK bound to allosteric activator | Descriptor: | 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, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2016-07-05 | Release date: | 2016-08-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | 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
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5T5T
| AMPK bound to allosteric activator | Descriptor: | 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, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2016-08-31 | Release date: | 2017-03-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy. J. Pharmacol. Exp. Ther., 361, 2017
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6HT1
| Crystal structure of MLLT1 (ENL) YEATS domain in complexed with SGC-iMLLT (compound 92) | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | Authors: | 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) | Deposit date: | 2018-10-02 | Release date: | 2018-10-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe. Angew. Chem. Int. Ed. Engl., 57, 2018
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6HT0
| Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | Authors: | 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) | Deposit date: | 2018-10-02 | Release date: | 2018-10-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe. Angew. Chem. Int. Ed. Engl., 57, 2018
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8BI5
| Crystal structure of human Choline Kinase A in complex with UNC0737 | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0737 To Be Published
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8BI6
| Crystal structure of human Choline Kinase A in complex with UNC0638 | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0638 To Be Published
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4A9W
| Flavin-containing monooxygenase from Stenotrophomonas maltophilia | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MONOOXYGENASE, SULFATE ION | Authors: | Jensen, C.N, Cartwright, J, Hart, S, Turkenburg, J.P, Ali, S.T, Allen, M.J, Grogan, G. | Deposit date: | 2011-11-29 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | A Flavoprotein Monooxygenase that Catalyses a Baeyer-Villiger Reaction and Thioether Oxidation Using Nadh as the Nicotinamide Cofactor. Chembiochem, 13, 2012
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