6RS3
 
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6U58
 | | Toho1 Beta Lactamase Glu166Gln Mutant | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Langan, P.S, Sullivan, B, Weiss, K.L. | | Deposit date: | 2019-08-27 | | Release date: | 2020-02-19 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Probing the Role of the Conserved Residue Glu166 in a Class A Beta-Lactamase Using Neutron and X-ray Protein Crystallography
Acta Crystallogr.,Sect.D, 76, 2020
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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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8PSE
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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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6C79
 | | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase Toho-1, SULFATE ION | | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | | Deposit date: | 2018-01-22 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
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6C78
 | | Substrate Binding Induces Conformational Changes In A Class A Beta Lactamase That Primes It For Catalysis | | Descriptor: | Beta-lactamase Toho-1 | | Authors: | Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M, Coates, L. | | Deposit date: | 2018-01-22 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | NEUTRON DIFFRACTION (1.75 Å) | | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
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5G18
 | | Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate | | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, BETA-LACTAMASE CTX-M-97, SULFATE ION | | Authors: | Vandavasi, V.G, Weiss, K.L, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | Deposit date: | 2016-03-23 | | Release date: | 2016-11-09 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
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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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8R4W
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8S1W
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7ATZ
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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: | 2017-03-22 | | 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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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: | 2018-10-10 | | 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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6F4Z
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6FFR
 | | DNA-RNA Hybrid Quadruplex with Flipped Tetrad | | Descriptor: | DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3') | | Authors: | Haase, L, Dickerhoff, J, Weisz, K. | | Deposit date: | 2018-01-09 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | DNA-RNA Hybrid Quadruplexes Reveal Interactions that Favor RNA Parallel Topologies.
Chemistry, 24, 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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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: | 2024-01-10 | | 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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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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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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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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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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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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6ERL
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2KTT
 | | Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex | | Descriptor: | (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3' | | Authors: | Rettig, M, Weingarth, M, Langel, W, Kamal, A, Kumar, P.P, Weisz, K. | | Deposit date: | 2010-02-08 | | Release date: | 2010-03-09 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a covalently bound pyrrolo[2,1-c][1,4]benzodiazepine-benzimidazole hybrid to a 10mer DNA duplex.
Biochemistry, 48, 2009
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