2WYG
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![BU of 2wyg by Molmil](/molmil-images/mine/2wyg) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
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8AX3
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![BU of 8ax3 by Molmil](/molmil-images/mine/8ax3) | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl fluoride | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8AWR
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![BU of 8awr by Molmil](/molmil-images/mine/8awr) | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl chloride | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol, (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8AWK
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![BU of 8awk by Molmil](/molmil-images/mine/8awk) | Structure of recombinant human beta-glucocerebrosidase in complex with D-carbaxylosyl chloride | Descriptor: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2022-08-30 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases To be published
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8B7Z
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![BU of 8b7z by Molmil](/molmil-images/mine/8b7z) | Bacterial chalcone isomerase H33A with taxifolin | Descriptor: | (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Palm, G.J, Hinrichs, W. | Deposit date: | 2022-10-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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8B7R
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![BU of 8b7r by Molmil](/molmil-images/mine/8b7r) | Bacterial chalcone isomerase with taxifolin chalcone | Descriptor: | (Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one, CHLORIDE ION, Chalcone isomerase, ... | Authors: | Hinrichs, W, Palm, G.J. | Deposit date: | 2022-10-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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8B7U
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![BU of 8b7u by Molmil](/molmil-images/mine/8b7u) | Bacterial chalcone isomerase H33A with taxifolin | Descriptor: | (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, CHLORIDE ION, Chalcone isomerase, ... | Authors: | Hinrichs, W, Palm, G.J. | Deposit date: | 2022-10-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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2XFE
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![BU of 2xfe by Molmil](/molmil-images/mine/2xfe) | vCBM60 in complex with galactobiose | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE, beta-D-galactopyranose-(1-4)-beta-D-galactopyranose | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D.P, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | Deposit date: | 2010-05-21 | Release date: | 2010-06-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules. J.Biol.Chem., 285, 2010
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2XEZ
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![BU of 2xez by Molmil](/molmil-images/mine/2xez) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1,2-ETHANEDIOL, 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, vanMontfort, R, Garrett, M.D, Reader, J.C, Collins, I. | Deposit date: | 2010-05-19 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases. Bioorg.Med.Chem.Lett., 20, 2010
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2V3G
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![BU of 2v3g by Molmil](/molmil-images/mine/2v3g) | Structure of a family 26 lichenase in complex with noeuromycin | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, ENDOGLUCANASE H, beta-D-glucopyranose | Authors: | Meloncelli, P.J, Gloster, T.M, Money, V.A, Tarling, C.A, Davies, G.J, Withers, S.G, Stick, R.V. | Deposit date: | 2007-06-18 | Release date: | 2007-09-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | D-Glucosylated Derivatives of Isofagomine and Noeuromycin and Their Potential as Inhibitors of Beta-Glycoside Hydrolases To be Published
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2VHL
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![BU of 2vhl by Molmil](/molmil-images/mine/2vhl) | The Three-dimensional structure of the N-Acetylglucosamine-6- phosphate deacetylase from Bacillus subtilis | Descriptor: | 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, FE (III) ION, N-ACETYLGLUCOSAMINE-6-PHOSPHATE DEACETYLASE, ... | Authors: | Vincent, F, Yates, D, Garman, E, Davies, G.J. | Deposit date: | 2007-11-22 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The Three-Dimensional Structure of the N-Acetylglucosamine-6-Phosphate Deacetylase from Bacillus Subtilis J.Biol.Chem., 279, 2004
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7OU8
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![BU of 7ou8 by Molmil](/molmil-images/mine/7ou8) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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7OU6
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![BU of 7ou6 by Molmil](/molmil-images/mine/7ou6) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | Protein O-GlcNAcase, ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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8BC3
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![BU of 8bc3 by Molmil](/molmil-images/mine/8bc3) | Cryo-EM Structure of a BmSF-TAL - Sulfofructose Schiff Base Complex | Descriptor: | (2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid, BmSF-TAL | Authors: | Snow, A.J.D, Sharma, M, Blaza, J, Davies, G.J. | Deposit date: | 2022-10-14 | Release date: | 2023-01-18 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.1 Å) | Cite: | Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism. Structure, 31, 2023
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2VL4
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![BU of 2vl4 by Molmil](/molmil-images/mine/2vl4) | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | Descriptor: | (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | Authors: | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | Deposit date: | 2008-01-08 | Release date: | 2008-04-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
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8BC2
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![BU of 8bc2 by Molmil](/molmil-images/mine/8bc2) | Ligand-Free Structure of the decameric sulfofructose transaldolase BmSF-TAL | Descriptor: | Transaldolase | Authors: | Snow, A.J.D, Sharma, M, Blaza, J, Davies, G.J. | Deposit date: | 2022-10-14 | Release date: | 2023-01-18 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism. Structure, 31, 2023
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8BC4
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![BU of 8bc4 by Molmil](/molmil-images/mine/8bc4) | Cryo-EM Structure of a BmSF-TAL - Sulfofructose Schiff Base Complex in symmetry group C1 | Descriptor: | (2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid, Transaldolase | Authors: | Snow, A.J.D, Sharma, M, Blaza, J, Davies, G.J. | Deposit date: | 2022-10-14 | Release date: | 2023-01-18 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism. Structure, 31, 2023
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8SWK
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![BU of 8swk by Molmil](/molmil-images/mine/8swk) | Cryo-EM structure of NLRP3 closed hexamer | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | Deposit date: | 2023-05-18 | Release date: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (4.32 Å) | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism Nat Commun, 2024
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7OVA
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![BU of 7ova by Molmil](/molmil-images/mine/7ova) | Crystal structure of an AA9 LPMO | Descriptor: | (2S)-2-hydroxybutanedioic acid, COPPER (II) ION, Endoglucanase, ... | Authors: | Males, A, Correa, T.L.R, Murakami, M.T, Walton, P.H, Davies, G.J. | Deposit date: | 2021-06-14 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of an AA9 LPMO To Be Published
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2ZFZ
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![BU of 2zfz by Molmil](/molmil-images/mine/2zfz) | Crystal structure of the C-terminal domain hexamer of ArgR from Mycobacterium tuberculosis in complex with arginine | Descriptor: | ARGININE, Arginine repressor, GUANIDINE | Authors: | Cherney, L.T, Cherney, M.M, Garen, C.R, Lu, G.J, James, M.N.G, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2008-01-16 | Release date: | 2008-02-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure of the C-terminal domain of the arginine repressor protein from Mycobacterium tuberculosis. Acta Crystallogr.,Sect.D, 64, 2008
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8SXN
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![BU of 8sxn by Molmil](/molmil-images/mine/8sxn) | Structure of NLRP3 and NEK7 complex | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | Deposit date: | 2023-05-22 | Release date: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (4.04 Å) | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism Nat Commun, 2024
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8SWF
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![BU of 8swf by Molmil](/molmil-images/mine/8swf) | Cryo-EM structure of NLRP3 open octamer | Descriptor: | NACHT, LRR and PYD domains-containing protein 3 | Authors: | Yu, X, Matico, R.E, Miller, R, Schoubroeck, B.V, Grauwen, K, Suarez, J, Pietrak, B, Haloi, N, Yin, Y, Tresadern, G.J, Perez-Benito, L, Lindahl, E, Bottelbergs, A, Oehlrich, D, Opdenbosch, N.V, Sharma, S. | Deposit date: | 2023-05-18 | Release date: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | Cryo-EM structures of NLRP3 reveal its self-activation mechanism Nat Commun, 2024
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8T53
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![BU of 8t53 by Molmil](/molmil-images/mine/8t53) | S. enterica WbaP in a styrene maleic acid liponanoparticle | Descriptor: | Undecaprenyl-phosphate galactose phosphotransferase | Authors: | Dodge, G.J, Imperiali, B. | Deposit date: | 2023-06-12 | Release date: | 2024-02-14 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Mapping the architecture of the initiating phosphoglycosyl transferase from S. enterica O-antigen biosynthesis in a liponanoparticle. Elife, 12, 2024
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2VX7
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![BU of 2vx7 by Molmil](/molmil-images/mine/2vx7) | CELLVIBRIO JAPONICUS MANNANASE CJMAN26C MANNOBIOSE-BOUND FORM | Descriptor: | CELLVIBRIO JAPONICUS MANNANASE CJMAN26C, SODIUM ION, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | Authors: | Cartmell, A, Topakas, E, Ducros, V.M.-A, Suits, M.D.L, Davies, G.J, Gilbert, H.J. | Deposit date: | 2008-07-01 | Release date: | 2008-09-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Cellvibrio Japonicus Mannanase Cjman26C Displays a Unique Exo-Mode of Action that is Conferred by Subtle Changes to the Distal Region of the Active Site. J.Biol.Chem., 283, 2008
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7P97
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![BU of 7p97 by Molmil](/molmil-images/mine/7p97) | Structure of 3-phospho-D-glycerate guanylyltransferase with product 3-GPPG bound | Descriptor: | 3-(guanosine-5'-diphospho)-D-glycerate, 3-phospho-D-glycerate guanylyltransferase, CHLORIDE ION, ... | Authors: | Palm, G.J, Berndt, L, Lammers, M. | Deposit date: | 2021-07-26 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Diversification by CofC and Control by CofD Govern Biosynthesis and Evolution of Coenzyme F 420 and Its Derivative 3PG-F 420. Mbio, 13, 2022
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