4C3Q
 
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1 | | Authors: | Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A. | | Deposit date: | 2013-08-26 | | Release date: | 2014-07-09 | | Last modified: | 2024-10-16 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits
J.Appl.Crystallogr., 47, 2014
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4BD1
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-16 | | Last modified: | 2017-03-22 | | Method: | NEUTRON DIFFRACTION (2.002 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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4BD0
 | | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.207 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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5A90
 | | 100K Neutron Ligand Free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | BETA-LACTAMASE CTX-M-97 | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (1.7 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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5A92
 | | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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5A91
 | | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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5A93
 | | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-10-09 | | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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7KLB
 | | X-ray Counterpart to Neutron Structure of Reduced Human MnSOD | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-29 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKS
 | | Neutron structure of Oxidized Human MnSOD | | Descriptor: | MANGANESE (III) ION, Superoxide dismutase [Mn], mitochondrial | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKU
 | | X-ray Counterpart to Neutron Structure of Oxidized Human MnSOD | | Descriptor: | MANGANESE (III) ION, PHOSPHATE ION, Superoxide dismutase [Mn], ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKW
 | | Neutron structure of Reduced Human MnSOD | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial, ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-10 | | Method: | NEUTRON DIFFRACTION (2.3 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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6F7L
 | | Crystal structure of LkcE R326Q mutant in complex with its substrate | | Descriptor: | ACETATE ION, Amine oxidase LkcE, CALCIUM ION, ... | | Authors: | Dorival, J, Risser, F, Jacob, C, Collin, S, Drager, G, Kirschning, A, Paris, C, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2017-12-11 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Nat Commun, 9, 2018
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6F32
 | | Crystal structure of a dual function amine oxidase/cyclase in complex with substrate analogues | | Descriptor: | (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide, ACETATE ION, Amine oxidase LkcE, ... | | Authors: | Dorival, J, Risser, F, Jacob, C, Collin, S, Drager, G, Kirschning, A, Paris, C, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2017-11-27 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Nat Commun, 9, 2018
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8ODW
 | | Crystal structure of LbmA Ox-ACP didomain in complex with NADP and ethyl glycinate from the lobatamide PKS (Gynuella sunshinyii) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Francois, R.M.M, Fraley, A.E, Piel, J, Weissman, K.J, Gruez, A. | | Deposit date: | 2023-03-09 | | Release date: | 2023-05-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Modular Oxime Formation by a trans-AT Polyketide Synthase.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8RAJ
 | | NMR structure of PKS docking domains | | Descriptor: | Beta-ketoacyl synthase, Trimethylamine monooxygenase | | Authors: | Scat, S, Weissman, K.J, Chagot, B. | | Deposit date: | 2023-12-01 | | Release date: | 2024-06-05 | | Last modified: | 2024-07-17 | | Method: | SOLUTION NMR | | Cite: | Insights into docking in megasynthases from the investigation of the toblerol trans -AT polyketide synthase: many alpha-helical means to an end.
Rsc Chem Biol, 5, 2024
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6FJH
 | | Crystal structure of the seleniated LkcE from Streptomyces rochei | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, LkcE, OXYGEN MOLECULE, ... | | Authors: | Dorival, J, Risser, F, Jacob, C, Collin, S, Drager, G, Kirschning, A, Paris, C, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2018-01-22 | | Release date: | 2018-09-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Nat Commun, 9, 2018
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6F7V
 | | Crystal structure of LkcE E64Q mutant in complex with LC-KA05 | | Descriptor: | CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Dorival, J, Risser, F, Jacob, C, Collin, S, Drager, G, Kirschning, A, Paris, C, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2017-12-12 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Nat Commun, 9, 2018
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1PZQ
 | | Structure of fused docking domains from the erythromycin polyketide synthase (DEBS), a model for the interaction between DEBS 2 and DEBS 3: The A domain | | Descriptor: | Erythronolide synthase | | Authors: | Broadhurst, R.W, Nietlispach, D, Wheatcroft, M.P, Leadlay, P.F, Weissman, K.J. | | Deposit date: | 2003-07-14 | | Release date: | 2004-02-24 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The structure of docking domains in modular polyketide synthases.
Chem.Biol., 10, 2003
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1PZR
 | | Structure of fused docking domains from the erythromycin polyketide synthase (DEBS), a model for the interaction between DEBS2 and DEBS3: the B domain | | Descriptor: | Erythronolide synthase | | Authors: | Broadhurst, R.W, Nietlispach, D, Wheatcroft, M.P, Leadlay, P.F, Weissman, K.J. | | Deposit date: | 2003-07-14 | | Release date: | 2004-02-24 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The structure of docking domains in modular polyketide synthases.
Chem.Biol., 10, 2003
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8AIG
 | | NMR structure of holo-acp | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | | Deposit date: | 2022-07-26 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | SOLUTION NMR | | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis.
Nat Commun, 14, 2023
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8A7Z
 | | NMR structure of holo-acp | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid polyketide synthase-non ribosomal peptide synthetase | | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | | Deposit date: | 2022-06-21 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | SOLUTION NMR | | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis.
Nat Commun, 14, 2023
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8ALL
 | | NMR structure of holo-acp | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | | Deposit date: | 2022-08-01 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | SOLUTION NMR | | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis.
Nat Commun, 14, 2023
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4CA3
 | | SOLUTION STRUCTURE OF STREPTOMYCES VIRGINIAE VIRA ACP5B | | Descriptor: | HYBRID POLYKETIDE SYNTHASE-NON RIBOSOMAL PEPTIDE SYNTHETASE | | Authors: | Davison, J, Dorival, J, Rabeharindranto, M.H, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2013-10-05 | | Release date: | 2014-06-04 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Insights Into the Function of Trans-Acyl Transferase Polyketide Synthases from the Saxs Structure of a Complete Module.
Chem.Sci., 2014
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8QZU
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2JUG
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