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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6EDM
| Structure of apo-CDD-1 beta-lactamase | Descriptor: | Beta-lactamase, SULFATE ION | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2018-08-09 | Release date: | 2019-08-14 | Last modified: | 2020-03-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The crystal structures of CDD-1, the intrinsic class D beta-lactamase from the pathogenic Gram-positive bacterium Clostridioides difficile, and its complex with cefotaxime. J.Struct.Biol., 208, 2019
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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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1LFI
| METAL SUBSTITUTION IN TRANSFERRINS: THE CRYSTAL STRUCTURE OF HUMAN COPPER-LACTOFERRIN AT 2.1 ANGSTROMS RESOLUTION | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[beta-L-fucopyranose-(1-6)]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: | 1992-02-10 | Release date: | 1993-10-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Metal substitution in transferrins: the crystal structure of human copper-lactoferrin at 2.1-A resolution. Biochemistry, 31, 1992
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4OH0
| Crystal structure of OXA-58 carbapenemase | Descriptor: | Beta-lactamase OXA-58, CHLORIDE ION | Authors: | Smith, C.A, Antunes, N.T, Toth, M, Vakulenko, S.B. | Deposit date: | 2014-01-16 | Release date: | 2014-02-26 | Last modified: | 2014-04-02 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal Structure of Carbapenemase OXA-58 from Acinetobacter baumannii. Antimicrob.Agents Chemother., 58, 2014
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1DBI
| CRYSTAL STRUCTURE OF A THERMOSTABLE SERINE PROTEASE | Descriptor: | AK.1 SERINE PROTEASE, CALCIUM ION, SODIUM ION | Authors: | Smith, C.A, Toogood, H.S, Baker, H.M, Daniel, R.M, Baker, E.N. | Deposit date: | 1999-11-02 | Release date: | 1999-11-18 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calcium-mediated thermostability in the subtilisin superfamily: the crystal structure of Bacillus Ak.1 protease at 1.8 A resolution. J.Mol.Biol., 294, 1999
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5CTN
| Structure of BPu1 beta-lactamase | Descriptor: | (2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase, CITRATE ANION | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2015-07-24 | Release date: | 2015-11-25 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Class D beta-lactamases do exist in Gram-positive bacteria. Nat.Chem.Biol., 12, 2016
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5CTM
| Structure of BPu1 beta-lactamase | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CITRATE ANION, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2015-07-24 | Release date: | 2015-11-18 | Last modified: | 2015-12-30 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Class D beta-lactamases do exist in Gram-positive bacteria. Nat.Chem.Biol., 12, 2016
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4ZDX
| Structure of OXA-51 beta-lactamase | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Beta-lactamase, GLYCEROL | Authors: | Smith, C.A, Antunes, N.T, Stewart, N.K, Frase, H, Toth, M, Kantardjieff, K.A, Vakulenko, S.B. | Deposit date: | 2015-04-20 | Release date: | 2015-06-17 | Last modified: | 2015-09-02 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural Basis for Enhancement of Carbapenemase Activity in the OXA-51 Family of Class D beta-Lactamases. Acs Chem.Biol., 10, 2015
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6BFF
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6BFH
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6CTZ
| Structure of the GDP and kanamycin complex of APH(2")-IIia | Descriptor: | CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, Gentamicin resistance protein, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2018-03-23 | Release date: | 2019-03-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structural basis for the diversity of the mechanism of nucleotide hydrolysis by the aminoglycoside-2''-phosphotransferases Acta Crystallogr.,Sect.D, 75, 2019
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4H8R
| Imipenem complex of GES-5 carbapenemase | 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, Extended-spectrum beta-lactamase GES-5, IODIDE ION, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2012-09-23 | Release date: | 2013-07-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases. J.Am.Chem.Soc., 134, 2012
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4GOG
| Crystal structure of the GES-1 imipenem acyl-enzyme complex | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase GES-1, IODIDE ION, ... | Authors: | Smith, C.A, Vakulenko, S.B, Munoz, J. | Deposit date: | 2012-08-20 | Release date: | 2013-07-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases. J.Am.Chem.Soc., 134, 2012
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4GNU
| Crystal structure of GES-5 carbapenemase | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase GES-5 | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2012-08-17 | Release date: | 2013-07-24 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases. J.Am.Chem.Soc., 134, 2012
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4JF5
| Structure of OXA-23 at pH 4.1 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CITRATE ANION | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2013-02-27 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii. Chem.Biol., 20, 2013
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4JF4
| OXA-23 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, Beta-lactamase | Authors: | Smith, C.A, Vakulenko, S.B, Toth, M. | Deposit date: | 2013-02-27 | Release date: | 2013-09-25 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii. Chem.Biol., 20, 2013
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4JF6
| Structure of OXA-23 at pH 7.0 | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2013-02-27 | Release date: | 2013-09-25 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii. Chem.Biol., 20, 2013
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6W5E
| Class D beta-lactamase BSU-2 | Descriptor: | 1,2-ETHANEDIOL, BSU-2 beta-lactamase, MALONATE ION | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | Deposit date: | 2020-03-13 | Release date: | 2020-06-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A surface loop modulates activity of the Bacillus class D beta-lactamases. J.Struct.Biol., 211, 2020
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6W5O
| Class D beta-lactamase BAT-2 delta mutant | Descriptor: | 1,2-ETHANEDIOL, BAT-2 Beta-lactamase delta mutant, CITRATE ANION | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | Deposit date: | 2020-03-13 | Release date: | 2020-06-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | A surface loop modulates activity of the Bacillus class D beta-lactamases. J.Struct.Biol., 211, 2020
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6W5F
| Class D beta-lactamase BSU-2 delta mutant | Descriptor: | 1,2-ETHANEDIOL, BSU-2delta mutant, DI(HYDROXYETHYL)ETHER, ... | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | Deposit date: | 2020-03-13 | Release date: | 2020-06-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A surface loop modulates activity of the Bacillus class D beta-lactamases. J.Struct.Biol., 211, 2020
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7KEQ
| avibactam-CDD-1 6 minute complex | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | Deposit date: | 2020-10-11 | Release date: | 2021-01-20 | Last modified: | 2021-05-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of the Clostridioides difficile Class D beta-Lactamase CDD-1 by Avibactam. Acs Infect Dis., 7, 2021
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7KER
| avibactam-CDD-1 45 minute complex | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | Deposit date: | 2020-10-12 | Release date: | 2021-01-20 | Last modified: | 2021-05-26 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Inhibition of the Clostridioides difficile Class D beta-Lactamase CDD-1 by Avibactam. Acs Infect Dis., 7, 2021
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7MEF
| CDD-1 beta-lactamase in imidazole/MPD 10 minute avibactam complex | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2021-04-06 | Release date: | 2022-02-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases. Acs Infect Dis., 7, 2021
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