2AGX
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![BU of 2agx by Molmil](/molmil-images/mine/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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2AGW
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![BU of 2agw by Molmil](/molmil-images/mine/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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2AH0
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![BU of 2ah0 by Molmil](/molmil-images/mine/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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2AGL
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![BU of 2agl by Molmil](/molmil-images/mine/2agl) | Crystal structure of the phenylhydrazine adduct of aromatic amine dehydrogenase from Alcaligenes faecalis | Descriptor: | 1-PHENYLHYDRAZINE, 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: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGY
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![BU of 2agy by Molmil](/molmil-images/mine/2agy) | Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic 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: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AH1
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![BU of 2ah1 by Molmil](/molmil-images/mine/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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2AGZ
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![BU of 2agz by Molmil](/molmil-images/mine/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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7O0O
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![BU of 7o0o by Molmil](/molmil-images/mine/7o0o) | Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2021-03-26 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-Lactamase in the Imine Form. J.Chem.Inf.Model., 61, 2021
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7AH0
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![BU of 7ah0 by Molmil](/molmil-images/mine/7ah0) | Crystal structure of the de novo designed two-heme binding protein, 4D2 | Descriptor: | 4D2, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hutchins, G.H, Parnell, A.E, Anderson, J.L.R. | Deposit date: | 2020-09-23 | Release date: | 2021-10-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | An expandable, modular de novo protein platform for precision redox engineering. Proc.Natl.Acad.Sci.USA, 120, 2023
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6XV4
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![BU of 6xv4 by Molmil](/molmil-images/mine/6xv4) | Neutron structure of ferric ascorbate peroxidase-ascorbate complex | Descriptor: | ASCORBIC ACID, Ascorbate peroxidase, POTASSIUM ION, ... | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2020-01-21 | Release date: | 2020-03-18 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway. Proc.Natl.Acad.Sci.USA, 117, 2020
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5WCZ
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![BU of 5wcz by Molmil](/molmil-images/mine/5wcz) | |
8PEC
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![BU of 8pec by Molmil](/molmil-images/mine/8pec) | OXA-48_Q5-CAZ. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase, CHLORIDE ION | Authors: | Leiros, H.-K.S, Frohlich, C. | Deposit date: | 2023-06-13 | Release date: | 2024-02-14 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Epistasis arises from shifting the rate-limiting step during enzyme evolution of a beta-lactamase. Nat Catal, 7, 2024
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8PEB
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![BU of 8peb by Molmil](/molmil-images/mine/8peb) | |
8PEA
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![BU of 8pea by Molmil](/molmil-images/mine/8pea) | |
2IAA
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![BU of 2iaa by Molmil](/molmil-images/mine/2iaa) | Crystal Structure of an Electron Transfer Complex Between Aromatic Amine Dephydrogenase and Azurin from Alcaligenes Faecalis (Form 2) | Descriptor: | Aromatic Amine Dehydrogenase, Azurin, COPPER (II) ION | Authors: | Sukumar, N, Chen, Z, Leys, D, Scrutton, N.S, Ferrati, D, Merli, A, Rossi, G.L, Bellamy, H.D, Chistoserdov, A, Davidson, V.L, Mathews, F.S. | Deposit date: | 2006-09-07 | Release date: | 2006-11-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of an Electron Transfer Complex between Aromatic Amine Dehydrogenase and Azurin from Alcaligenes faecalis. Biochemistry, 45, 2006
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7ODL
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![BU of 7odl by Molmil](/molmil-images/mine/7odl) | SARS CoV-2 Spike protein, Bristol UK Deletion variant, Closed conformation, C1 symmetry | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, Spike glycoprotein | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Borucu, U, Schaffitzel, C, Berger, I. | Deposit date: | 2021-04-29 | Release date: | 2022-01-26 | Method: | ELECTRON MICROSCOPY (3.03 Å) | Cite: | Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2. Nat Commun, 13, 2022
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7OD3
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![BU of 7od3 by Molmil](/molmil-images/mine/7od3) | SARS CoV-2 Spike protein, Bristol UK Deletion variant, Closed conformation, C3 symmetry | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, Spike glycoprotein | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Borucu, U, Schaffitzel, C, Berger, I. | Deposit date: | 2021-04-28 | Release date: | 2022-01-26 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2. Nat Commun, 13, 2022
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5NX6
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![BU of 5nx6 by Molmil](/molmil-images/mine/5nx6) | Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate | Descriptor: | (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, ETHYL DIMETHYL AMMONIO PROPANE SULFONATE, ... | Authors: | Karuppiah, V, Leys, D, Scrutton, N.S. | Deposit date: | 2017-05-09 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal, 7, 2017
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5OG9
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![BU of 5og9 by Molmil](/molmil-images/mine/5og9) | The BM3 mutant WIFI-WC heme domain in complex with testosterone | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gamble, C, Munro, A.W, Leys, D. | Deposit date: | 2017-07-12 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Regio- and diastereoselective hydroxylation of steroids using P450-BM3: Readdressing the numbers problem in directed evolution To Be Published
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5NX7
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![BU of 5nx7 by Molmil](/molmil-images/mine/5nx7) | Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate | Descriptor: | (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, ... | Authors: | Karuppiah, V, Leys, D, Scrutton, N.S. | Deposit date: | 2017-05-09 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal, 7, 2017
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5NX4
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5NX5
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![BU of 5nx5 by Molmil](/molmil-images/mine/5nx5) | Crystal structure of Linalool/Nerolidol synthase from Streptomyces clavuligerus in complex with 2-fluorogeranyl diphosphate | Descriptor: | (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, CHLORIDE ION, GLYCEROL, ... | Authors: | Karuppiah, V, Leys, D, Scrutton, N.S. | Deposit date: | 2017-05-09 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. ACS Catal, 7, 2017
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6NW4
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![BU of 6nw4 by Molmil](/molmil-images/mine/6nw4) | |
6EIK
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![BU of 6eik by Molmil](/molmil-images/mine/6eik) | A de novo designed heptameric coiled coil CC-Hept-I24E | Descriptor: | CC-Hept-I24E, FORMIC ACID, GLYCEROL | Authors: | Rhys, G.G, Burton, A.J, Dawson, W.M, Thomas, F, Woolfson, D.N. | Deposit date: | 2017-09-19 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | De Novo-Designed alpha-Helical Barrels as Receptors for Small Molecules. ACS Synth Biol, 7, 2018
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6EIZ
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![BU of 6eiz by Molmil](/molmil-images/mine/6eiz) | A de novo designed hexameric coiled coil CC-Hex2 with farnesol bound in the channel. | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, CC-Hex2 | Authors: | Rhys, G.G, Burton, A.J, Dawson, W.M, Thomas, F, Woolfson, D.N. | Deposit date: | 2017-09-19 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | De Novo-Designed alpha-Helical Barrels as Receptors for Small Molecules. ACS Synth Biol, 7, 2018
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