6HN8
| Structure of BM3 heme domain in complex with troglitazone | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Jeffreys, L, Munro, A.W.M, Leys, D. | Deposit date: | 2018-09-14 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Oxidation of antidiabetic compounds by cytochrome P450 BM3 To be published
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6FOZ
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6FPH
| The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1h | Descriptor: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Levy, C.W, Leys, D. | Deposit date: | 2018-02-09 | Release date: | 2019-08-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites. Commun Biol, 2, 2019
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6H1S
| Structure of the BM3 heme domain in complex with fluconazole | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | Deposit date: | 2018-07-12 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs. Sci Rep, 9, 2019
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4RAS
| Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation | Descriptor: | CHLORIDE ION, COBALAMIN, IRON/SULFUR CLUSTER, ... | Authors: | Quezada, C.P, Payne, K.A.P, Leys, D. | Deposit date: | 2014-09-11 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation. Nature, 517, 2015
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6EVB
| Structure of E282Q A. niger Fdc1 with prFMN in the iminium form | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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6EV7
| Structure of E282D A. niger Fdc1 with prFMN in the iminium form | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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1SMI
| A single mutation of P450 BM3 induces the conformational rearrangement seen upon substrate-binding in wild-type enzyme | Descriptor: | Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Joyce, M.G, Girvan, H.M, Munro, A.W, Leys, D. | Deposit date: | 2004-03-09 | Release date: | 2004-06-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Single Mutation in Cytochrome P450 BM3 Induces the Conformational Rearrangement Seen upon Substrate Binding in the Wild-type Enzyme J.Biol.Chem., 279, 2004
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3SII
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3SIH
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3SIJ
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3TEM
| Quinone Oxidoreductase (NQ02) bound to the imidazoacridin-6-one 6a1 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Dunstan, M.S, Leys, D. | Deposit date: | 2011-08-15 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones. J.Med.Chem., 54, 2011
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2HJ4
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8A9P
| Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, BROMIDE ION, CHLORIDE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-06-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment To Be Published
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1LJ1
| Crystal structure of Q363F/R402A mutant flavocytochrome c3 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FUMARIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mowat, C.G, Pankhurst, K.L, Miles, C.S, Leys, D, Walkinshaw, M.D, Reid, G.A, Chapman, S.K. | Deposit date: | 2002-04-18 | Release date: | 2002-11-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Engineering Water to act as the active site acid catalyst in a soluble fumarate reductase Biochemistry, 41, 2002
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1M64
| Crystal structure of Q363F mutant flavocytochrome c3 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FUMARIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mowat, C.G, Pankhurst, K.L, Miles, C.S, Leys, D, Walkinshaw, M.D, Reid, G.A, Chapman, S.K. | Deposit date: | 2002-07-12 | Release date: | 2002-11-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering water to act as an active site acid catalyst in a soluble fumarate reductase Biochemistry, 41, 2002
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6EV5
| Crystal structure of E282Q A. niger Fdc1 with prFMN in the hydroxylated form | Descriptor: | Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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2AGZ
| Crystal structure of the carbinolamine intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. F222 form | Descriptor: | (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL, Aromatic amine dehydrogenase, ZINC ION | Authors: | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2005-07-27 | Release date: | 2006-04-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2H6B
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2A1T
| Structure of the human MCAD:ETF E165betaA complex | Descriptor: | ADENOSINE MONOPHOSPHATE, Acyl-CoA dehydrogenase, medium-chain specific, ... | Authors: | Toogood, H.S, Van Thiel, A, Scrutton, N.S, Leys, D. | Deposit date: | 2005-06-21 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Stabilization of Non-productive Conformations Underpins Rapid Electron Transfer to Electron-transferring Flavoprotein J.Biol.Chem., 280, 2005
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2AH1
| Crystal structure of aromatic amine dehydrogenase (AADH) from Alcaligenes faecalis | Descriptor: | Aromatic amine dehydrogenase | Authors: | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2005-07-27 | Release date: | 2006-04-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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4GU5
| Structure of Full-length Drosophila Cryptochrome | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION | Authors: | Zoltowski, B.D, Vaidya, A.T, Top, D, Widom, J, Young, M.W, Levy, C, Jones, A.R, Scrutton, N.S, Leys, D, Crane, B.R. | Deposit date: | 2012-08-29 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Updated structure of Drosophila cryptochrome. Nature, 495, 2013
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2AGX
| Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. P212121 form | Descriptor: | 2-(1H-INDOL-3-YL)ETHANIMINE, Aromatic amine dehydrogenase | Authors: | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2005-07-27 | Release date: | 2006-04-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AH0
| Crystal structure of the carbinolamine intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form | Descriptor: | (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL, 2-(1H-INDOL-3-YL)ETHANIMINE, Aromatic amine dehydrogenase | Authors: | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2005-07-27 | Release date: | 2006-04-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGW
| Crystal structure of tryptamine-reduced aromatic amine dehydrogenase (AADH) from Alcaligenes faecalis in complex with tryptamine | Descriptor: | 2-(1H-INDOL-3-YL)ETHANAMINE, Aromatic amine dehydrogenase | Authors: | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2005-07-27 | Release date: | 2006-04-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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