6EUU
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![BU of 6euu by Molmil](/molmil-images/mine/6euu) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (KSK29) | Descriptor: | (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid, ISOPROPYL ALCOHOL, Listeriolysin positive regulatory factor A, ... | Authors: | Begum, A, Hall, M, Grundstrom, C, Kulen, M, Lindgren, M, Johansson, J, Almqvist, F, Sauer, U.H, Sauer-Eriksson, A.E. | Deposit date: | 2017-10-31 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem., 61, 2018
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6EV0
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![BU of 6ev0 by Molmil](/molmil-images/mine/6ev0) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (AC129) | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin regulatory protein, [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium, ... | Authors: | Begum, A, Hall, M, Grundstrom, C, Cairns, A.G, Kulen, M, Lindgren, M, Johansson, J, Almqvist, F, Sauer, U.H, Sauer-Eriksson, A.E. | Deposit date: | 2017-10-31 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem., 61, 2018
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6EXK
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![BU of 6exk by Molmil](/molmil-images/mine/6exk) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK206) - unfolded HTH motif | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin regulatory protein, SODIUM ION, ... | Authors: | Hall, M, Grundstrom, C, Begum, A, Kulen, M, Lindgren, M, Johansson, J, Almqvist, F, Sauer, U.H, Sauer-Eriksson, A.E. | Deposit date: | 2017-11-08 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. J. Med. Chem., 61, 2018
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5AK9
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![BU of 5ak9 by Molmil](/molmil-images/mine/5ak9) | THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA IN THE PRESENCE OF 2MM MN | Descriptor: | 25MER, 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP)-3', 5'-D(*GP*TP*TP*CP*CP*GP*GP*CP*GP*CP*GP)-3, ... | Authors: | Molina, R, Marcaida, M.J, Redondo, P, Marenchino, M, D'Abramo, M, Montoya, G, Prieto, J. | Deposit date: | 2015-03-02 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem., 290, 2015
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5AKM
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![BU of 5akm by Molmil](/molmil-images/mine/5akm) | THE CRYSTAL STRUCTURE OF I-DMOI G20S IN COMPLEX WITH ITS TARGET DNA IN THE PRESENCE OF 2MM MG | Descriptor: | 5'-D(*CP*CP*GP*GP*CP*AP*AP*GP*GP*CP)-3', 5'-D(*CP*GP*CP*GP*CP*CP*GP*GP*AP*AP*CP*TP*TP*AP*CP)-3', 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP)-3', ... | Authors: | Molina, R, Marcaida, M.J, Redondo, P, Marenchino, M, D'Abramo, M, Montoya, G, Prieto, J. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem., 290, 2015
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6HVO
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![BU of 6hvo by Molmil](/molmil-images/mine/6hvo) | Crystal structure of human PCNA in complex with three peptides of p12 subunit of human polymerase delta | Descriptor: | DNA polymerase delta subunit 4, Proliferating cell nuclear antigen, SULFATE ION | Authors: | Gonzalez-Magana, A, Romano-Moreno, M, Rojas, A.L, Blanco, F.J, De Biasio, A. | Deposit date: | 2018-10-11 | Release date: | 2019-01-23 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The p12 subunit of human polymerase delta uses an atypical PIP box for molecular recognition of proliferating cell nuclear antigen (PCNA). J.Biol.Chem., 294, 2019
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5AKF
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![BU of 5akf by Molmil](/molmil-images/mine/5akf) | THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA NICKED IN THE CODING STRAND A AND IN THE PRESENCE OF 2MM MN | Descriptor: | 25MER, 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP)-3', 5'-D(*GP*TP*TP*CP*CP*GP*GP*CP*GP*CP*GP)-3', ... | Authors: | Molina, R, Marcaida, M.J, Redondo, P, Marenchino, M, D'Abramo, M, Montoya, G, Prieto, J. | Deposit date: | 2015-03-03 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem., 290, 2015
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5AKN
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![BU of 5akn by Molmil](/molmil-images/mine/5akn) | THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA NICKED IN THE non-CODING STRAND B AND IN THE PRESENCE OF 2MM MN | Descriptor: | 5'-D(*CP*CP*GP*GP*CP*AP*AP*GP*GP*CP)-3', 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP *CP*GP*CP*GP*CP*CP*GP*GP*AP*AP*CP*TP*TP*AP*C)-3', 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP)-3', ... | Authors: | Molina, R, Marcaida, M.J, Redondo, P, Marenchino, M, D'Abramo, M, Montoya, G, Prieto, J. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold. J.Biol.Chem., 290, 2015
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5BRV
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![BU of 5brv by Molmil](/molmil-images/mine/5brv) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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4CST
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![BU of 4cst by Molmil](/molmil-images/mine/4cst) | Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile | Descriptor: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH | Authors: | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | Deposit date: | 2014-03-10 | Release date: | 2015-02-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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4ALT
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![BU of 4alt by Molmil](/molmil-images/mine/4alt) | X-Ray photoreduction of Polysaccharide monooxygenase CBM33 | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-05 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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4ALS
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![BU of 4als by Molmil](/molmil-images/mine/4als) | X-Ray photoreduction of Polysaccharide monooxygenase CBM33 | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-05 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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4ALE
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![BU of 4ale by Molmil](/molmil-images/mine/4ale) | Structure changes of Polysaccharide monooxygenase CBM33A from Enterococcus faecalis by X-ray induced photoreduction. | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-02 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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4ALQ
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![BU of 4alq by Molmil](/molmil-images/mine/4alq) | X-Ray photoreduction of Polysaccharide monooxygenase CBM33 | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-05 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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4C4D
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![BU of 4c4d by Molmil](/molmil-images/mine/4c4d) | Covalent glycosyl-enzyme intermediate of Hypocrea jecorina Cel7a E217Q mutant trapped using DNP-2-deoxy-2-fluoro-cellotrioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | Authors: | Haddad-Momeni, M, Mackenzie, L, Sandgren, M, Withers, S.G, Stahlberg, J. | Deposit date: | 2013-09-05 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies. J.Am.Chem.Soc., 136, 2014
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4ALR
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![BU of 4alr by Molmil](/molmil-images/mine/4alr) | X-Ray photoreduction of Polysaccharide monooxygenase CBM33 | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-05 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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8Q30
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![BU of 8q30 by Molmil](/molmil-images/mine/8q30) | Sulfolobus acidocaldarius AAP filament. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-deoxy-6-sulfo-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Isupov, M.N, Gaines, M, Daum, B, McLaren, M. | Deposit date: | 2023-08-03 | Release date: | 2024-03-06 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | CryoEM reveals the structure of an archaeal pilus involved in twitching motility. Nat Commun, 15, 2024
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4DUH
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![BU of 4duh by Molmil](/molmil-images/mine/4duh) | Crystal structure of 24 kDa domain of E. coli DNA gyrase B in complex with small molecule inhibitor | Descriptor: | 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid, DNA gyrase subunit B | Authors: | Brvar, M, Renko, M, Perdih, A, Solmajer, T, Turk, D. | Deposit date: | 2012-02-22 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-based discovery of substituted 4,5'-bithiazoles as novel DNA gyrase inhibitors. J.Med.Chem., 55, 2012
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4CSS
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![BU of 4css by Molmil](/molmil-images/mine/4css) | Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside | Descriptor: | 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide, GLYCEROL, PROTEIN FIMH | Authors: | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | Deposit date: | 2014-03-10 | Release date: | 2015-02-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.069 Å) | Cite: | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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4ALC
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![BU of 4alc by Molmil](/molmil-images/mine/4alc) | X-Ray photoreduction of Polysaccharide monooxigenase CBM33 | Descriptor: | CHITIN BINDING PROTEIN, COPPER (II) ION, DI(HYDROXYETHYL)ETHER | Authors: | Gudmundsson, M, Wu, M, Ishida, T, Momeni, M.H, Vaaje-Kolstad, G, Eijsink, V, Sandgren, M. | Deposit date: | 2012-03-02 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structural and Electronic Snapshots During the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-Ray Photo-Reduction. J.Biol.Chem., 289, 2014
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4AC1
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![BU of 4ac1 by Molmil](/molmil-images/mine/4ac1) | The structure of a fungal endo-beta-N-acetylglucosaminidase from glycosyl hydrolase family 18, at 1.3A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ENDO-N-ACETYL-BETA-D-GLUCOSAMINIDASE, ... | Authors: | Stals, I, Karkehabadi, S, Devreese, B, Kim, S, Ward, M, Sandgren, M. | Deposit date: | 2011-12-12 | Release date: | 2012-08-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | High Resolution Crystal Structure of the Endo-N-Acetyl-Beta- D-Glucosaminidase Responsible for the Deglycosylation of Hypocrea Jecorina Cellulases. Plos One, 7, 2012
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3ZD0
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![BU of 3zd0 by Molmil](/molmil-images/mine/3zd0) | The Solution Structure of Monomeric Hepatitis C Virus p7 Yields Potent Inhibitors of Virion Release | Descriptor: | P7 PROTEIN | Authors: | Foster, T.L, Sthompson, G, Kalverda, A.P, Kankanala, J, Thompson, J, Barker, A.M, Clarke, D, Noerenberg, M, Pearson, A.R, Rowlands, D.J, Homans, S.W, Harris, M, Foster, R, Griffin, S.D.C. | Deposit date: | 2012-11-23 | Release date: | 2013-09-04 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Structure-Guided Design Affirms Inhibitors of Hepatitis C Virus P7 as a Viable Class of Antivirals Targeting Virion Release Hepatology, 59, 2014
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4C4C
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![BU of 4c4c by Molmil](/molmil-images/mine/4c4c) | Michaelis complex of Hypocrea jecorina CEL7A E217Q mutant with cellononaose spanning the active site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | Authors: | Haddad-Momeni, M, Sandgren, M, Stahlberg, J. | Deposit date: | 2013-09-05 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies. J.Am.Chem.Soc., 136, 2014
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8POF
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![BU of 8pof by Molmil](/molmil-images/mine/8pof) | The crystal structure of RsSymEG1 reveals a unique form of smaller GH7 endoglucanases alongside GH7 cellobiohydrolases in protist symbionts of termites | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Putative glycosyl hydrolase family7, SODIUM ION | Authors: | Haataja, T, Sandgren, M, Hansson, H, Stahlberg, J. | Deposit date: | 2023-07-04 | Release date: | 2023-12-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The crystal structure of RsSymEG1 reveals a unique form of smaller GH7 endoglucanases alongside GH7 cellobiohydrolases in protist symbionts of termites. Febs J., 291, 2024
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8QYI
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![BU of 8qyi by Molmil](/molmil-images/mine/8qyi) | OleP in complex with lithocholic acid in high salt crystallization conditions | Descriptor: | (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid, Cytochrome P-450, FORMIC ACID, ... | Authors: | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | Deposit date: | 2023-10-26 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | OleP in complex with lithocolic acid in high salt crystallization conditions To Be Published
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