8V9G
 
 | | GES-5-meropenem complex | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, IODIDE ION, ... | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2023-12-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Restricted Rotational Flexibility of the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the GES-5 Carbapenemase.
Acs Infect Dis., 10, 2024
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8V9H
 | | GES-5-NA-1-157 complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2023-12-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Restricted Rotational Flexibility of the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the GES-5 Carbapenemase.
Acs Infect Dis., 10, 2024
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8TH2
 | | Structure of the isoflavene-forming dirigent protein PsPTS2 | | Descriptor: | Dirigent protein | | Authors: | Smith, C.A, Meng, Q, Lewis, N.G, Davin, L.B. | | Deposit date: | 2023-07-13 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Dirigent isoflavene-forming PsPTS2: 3D structure, stereochemical, and kinetic characterization comparison with pterocarpan-forming PsPTS1 homolog in pea.
J.Biol.Chem., 300, 2024
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8FAJ
 | | OXA-48-NA-1-157 inhibitor complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CADMIUM ION, ... | | Authors: | Smith, C.A, Stewart, N.K, Toth, M, Vakulenko, S.B. | | Deposit date: | 2022-11-28 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Exhibits Potent Activity against Klebsiella spp. Isolates Producing OXA-48-Type Carbapenemases.
Acs Infect Dis., 9, 2023
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4QC6
 | | Crystal structure of aminoglycoside 6'-acetyltransferase-Ie | | Descriptor: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name), Bifunctional AAC/APH, FORMIC ACID, ... | | Authors: | Smith, C.A, Toth, M, Weiss, T.M, Frase, H, Vakulenko, S.B. | | Deposit date: | 2014-05-09 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Acta Crystallogr.,Sect.D, 70, 2014
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5IY2
 | | Structure of apo OXA-143 carbapenemase | | Descriptor: | Beta-lactamase OXA-143, GLYCEROL | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2016-03-23 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | The role of conserved surface hydrophobic residues in the carbapenemase activity of the class D beta-lactamases.
Acta Crystallogr D Struct Biol, 73, 2017
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6N6W
 | | OXA-23 mutant F110A/M221A neutral pH form | | Descriptor: | Beta-lactamase oxa23 | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2018-11-27 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases.
Antimicrob. Agents Chemother., 63, 2019
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6N6V
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6N6T
 | | OXA-23 mutant F110A/M221A low pH form | | Descriptor: | Beta-lactamase oxa23, CITRATE ANION | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2018-11-27 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases.
Antimicrob. Agents Chemother., 63, 2019
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6N6Y
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1LCF
 | | CRYSTAL STRUCTURE OF COPPER-AND OXALATE-SUBSTITUTED HUMAN LACTOFERRIN AT 2.0 ANGSTROMS RESOLUTION | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, COPPER (II) ION, ... | | Authors: | Smith, C.A, Anderson, B.F, Baker, H.M, Baker, E.N. | | Deposit date: | 1994-01-11 | | Release date: | 1994-08-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of copper- and oxalate-substituted human lactoferrin at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 50, 1994
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1MNE
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7T7G
 | | Imipenem-OXA-23 2 minute complex | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7T7F
 | | MA-1-206-OXA-23 25 minute complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7T7E
 | | MA-1-206-OXA-23 3 minute complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7T7D
 | | MA-1-206-OXA-23 30s complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7TVL
 | | Viral AMG chitosanase V-Csn, apo structure | | Descriptor: | GLYCEROL, SULFATE ION, Viral chitosanase V-Csn | | Authors: | Smith, C.A, Wu, R, Buchko, G.W, Cort, J.R, Hofmockel, K.S, Jansson, J.K. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.
Nat Commun, 13, 2022
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7TVN
 | | Viral AMG chitosanase V-Csn, D148N mutant | | Descriptor: | GLYCEROL, SULFATE ION, Viral chitosanase V-Csn D148N mutant | | Authors: | Smith, C.A, Wu, R, Buchko, G.W, Cort, J.R, Hofmockel, K.S, Jansson, J.K. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.
Nat Commun, 13, 2022
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7TVP
 | | Viral AMG chitosanase V-Csn, E157Q mutant, chitotriose complex | | Descriptor: | 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, GLYCEROL, Viral chitosanase V-Csn E157Q mutant chitotriose complex | | Authors: | Smith, C.A, Wu, R, Buchko, G.W, Cort, J.R, Hofmockel, K.S, Jansson, J.K. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.
Nat Commun, 13, 2022
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7TVO
 | | Viral AMG chitosanase V-Csn, E157Q mutant | | Descriptor: | GLYCEROL, SULFATE ION, Viral chitosanase V-Csn E157Q mutant | | Authors: | Smith, C.A, Wu, R, Buchko, G.W, Cort, J.R, Hofmockel, K.S, Jansson, J.K. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.
Nat Commun, 13, 2022
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7TVM
 | | Viral AMG chitosanase V-Csn, apo structure, crystal form 2 | | Descriptor: | 1,2-ETHANEDIOL, Viral chitosanase V-Csn | | Authors: | Smith, C.A, Wu, R, Buchko, G.W, Cort, J.R, Hofmockel, K.S, Jansson, J.K. | | Deposit date: | 2022-02-05 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.
Nat Commun, 13, 2022
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7USZ
 | | Human DDAH-1, holo (Zn-bound) form | | Descriptor: | CHLORIDE ION, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, ZINC ION | | Authors: | Smith, C.A, Ghebre, Y.T. | | Deposit date: | 2022-04-26 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Esomeprazole covalently interacts with the cardiovascular enzyme dimethylarginine dimethylaminohydrolase: Insights into the cardiovascular risk of proton pump inhibitors.
Biochim Biophys Acta Gen Subj, 1866, 2022
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7UT0
 | | Human DDAH-1, apo form | | Descriptor: | 1,2-ETHANEDIOL, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | | Authors: | Smith, C.A, Ghebre, Y.T. | | Deposit date: | 2022-04-26 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Esomeprazole covalently interacts with the cardiovascular enzyme dimethylarginine dimethylaminohydrolase: Insights into the cardiovascular risk of proton pump inhibitors.
Biochim Biophys Acta Gen Subj, 1866, 2022
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6BFF
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6BFH
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