4BWL
 
 | | Structure of the Y137A mutant of E. coli N-acetylneuraminic acid lyase in complex with pyruvate, N-acetyl-D-mannosamine and N- acetylneuraminic acid | | Descriptor: | 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE, 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid, N-ACETYLNEURAMINATE LYASE, ... | | Authors: | Campeotto, I, Phillips, S.E.V, Pearson, A.R, Nelson, A, Berry, A. | | Deposit date: | 2013-07-03 | | Release date: | 2014-02-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, Qm/Mm Simulation and Mutagenesis.
Acs Chem.Biol., 9, 2014
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5LRN
 | | Structure of mono-zinc MCR-1 in P21 space group | | Descriptor: | GLYCEROL, Phosphatidylethanolamine transferase Mcr-1, ZINC ION | | Authors: | Hinchliffe, P, Paterson, N.G, Spencer, J. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
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5LRM
 | | Structure of di-zinc MCR-1 in P41212 space group | | Descriptor: | GLYCEROL, ZINC ION, phosphatidylethanolamine transferase Mcr-1 | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
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6YB1
 | | Crystal structure of an antiparallel octameric transmembrane coiled coil K2-CCTM-VbIc | | Descriptor: | GLYCINE, K2-CCTM-VbIc, NONAETHYLENE GLYCOL | | Authors: | Kratochvil, H.T, Liu, L, Scott, A.J, Woolfson, D.N, DeGrado, W.F. | | Deposit date: | 2020-03-15 | | Release date: | 2021-04-07 | | Last modified: | 2021-07-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Constructing ion channels from water-soluble alpha-helical barrels.
Nat.Chem., 13, 2021
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6YB2
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6YB0
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6YAZ
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8AKL
 | | Acyl-enzyme complex of meropenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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5DYQ
 | | AbyU L73M L139M | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, YD repeat-containing protein | | Authors: | Byrne, M.J, Race, P.R. | | Deposit date: | 2015-09-25 | | Release date: | 2016-06-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail.
J.Am.Chem.Soc., 138, 2016
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5DYV
 | | AbyU - wildtype | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, YD repeat-containing protein | | Authors: | Race, P.R, Byrne, M.J. | | Deposit date: | 2015-09-25 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail.
J.Am.Chem.Soc., 138, 2016
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8AKK
 | | Acyl-enzyme complex of imipenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8AKM
 | | Acyl-enzyme complex of ertapenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, Ertapenem, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8AKJ
 | | Acyl-enzyme complex of cephalothin bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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4EV4
 | | Crystal structure of serratia fonticola carbapenemase SFC-1 E166A mutant with the acylenzyme intermediate of meropenem | | 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, Carbapenem-hydrolizing beta-lactamase SFC-1 | | Authors: | Fonseca, F, Spencer, J. | | Deposit date: | 2012-04-25 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The basis for carbapenem hydrolysis by class A beta-lactamases: a combined investigation using crystallography and simulations.
J.Am.Chem.Soc., 134, 2012
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4EQI
 | | Crystal structure of serratia fonticola carbapenemase SFC-1 | | Descriptor: | 1,2-ETHANEDIOL, Carbapenem-hydrolizing beta-lactamase SFC-1, SODIUM ION | | Authors: | Fonseca, F, Spencer, J. | | Deposit date: | 2012-04-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | The basis for carbapenem hydrolysis by class A beta-lactamases: a combined investigation using crystallography and simulations.
J.Am.Chem.Soc., 134, 2012
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4EUZ
 | | Crystal structure of serratia fonticola carbapenemase SFC-1 S70A-Meropenem complex | | Descriptor: | (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 1,2-ETHANEDIOL, Carbapenem-hydrolizing beta-lactamase SFC-1, ... | | Authors: | Fonseca, F, Spencer, J. | | Deposit date: | 2012-04-25 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | The basis for carbapenem hydrolysis by class A beta-lactamases: a combined investigation using crystallography and simulations.
J.Am.Chem.Soc., 134, 2012
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6TAE
 | | Neutron structure of ferric ascorbate peroxidase | | Descriptor: | Ascorbate peroxidase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6TD0
 | | Crystal structure of vaborbactam bound to KPC-2 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, SULFATE ION, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition.
Rsc Med Chem, 11, 2020
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6TD1
 | | Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2 | | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition.
Rsc Med Chem, 11, 2020
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6ER9
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6ERA
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8CCR
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8AKI
 | | Acyl-enzyme complex of ampicillin bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8C9N
 | | MiniCoV-ADDomer, a SARS-CoV-2 epitope presenting viral like particle | | Descriptor: | Penton protein | | Authors: | Bufton, J.C, Capin, J, Boruku, U, Garzoni, F, Schaffitzel, C, Berger, I. | | Deposit date: | 2023-01-23 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (2.36 Å) | | Cite: | In vitro generated antibodies guide thermostable ADDomer nanoparticle design for nasal vaccination and passive immunization against SARS-CoV-2.
Antib Ther, 6, 2023
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6Z21
 | | Crystal structure of deacylation mutant KPC-2 (E166Q) | | Descriptor: | CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-05-14 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
J.Biol.Chem., 296, 2020
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