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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2Y8B
 | | VIM-7 with Oxidised. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases | | Descriptor: | METALLO-B-LACTAMASE, ZINC ION | | Authors: | Saradhi, P, Leiros, H.-K.S, Ahmad, R, Spencer, J, Leiros, I, Walsh, T.R, Sundsfjord, A, Samuelsen, O. | | Deposit date: | 2011-02-03 | | Release date: | 2011-06-15 | | Last modified: | 2011-08-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Computational Investigations of Vim- 7: Insights Into the Substrate Specificity of Vim Metallo-Beta-Lactamases
J.Mol.Biol., 411, 2011
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2YNV
 | | Cys221 oxidized, Mono zinc GIM-1 - GIM-1-Ox. Crystal structures of Pseudomonas aeruginosa GIM-1: active site plasticity in metallo-beta- lactamases | | Descriptor: | GIM-1 PROTEIN, MAGNESIUM ION, ZINC ION | | Authors: | Borra, P.S, Samuelsen, O, Spencer, J, Lorentzen, M.S, Leiros, H.-K.S. | | Deposit date: | 2012-10-18 | | Release date: | 2013-07-24 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structures of Pseudomonas Aeruginosa Gim-1: Active-Site Plasticity in Metallo-Beta-Lactamases.
Antimicrob.Agents Chemother., 57, 2013
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2Y8A
 | | VIM-7 with Oxidised. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases | | Descriptor: | MAGNESIUM ION, METALLO-B-LACTAMASE, UNKNOWN ATOM OR ION, ... | | Authors: | Saradhi, P, Leiros, H.-K.S, Ahmad, R, Spencer, J, Leiros, I, Walsh, T.R, Sundsfjord, A, Samuelsen, O. | | Deposit date: | 2011-02-03 | | Release date: | 2011-06-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural and Computational Investigations of Vim- 7: Insights Into the Substrate Specificity of Vim Metallo-Beta-Lactamases
J.Mol.Biol., 411, 2011
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2YNT
 | | GIM-1-3Mol native. Crystal structures of Pseudomonas aeruginosa GIM- 1: active site plasticity in metallo-beta-lactamases | | Descriptor: | GIM-1 PROTEIN, GLYCEROL, ZINC ION | | Authors: | Borra, P.S, Samuelsen, O, Spencer, J, Lorentzen, M.S, Leiros, H.-K.S. | | Deposit date: | 2012-10-18 | | Release date: | 2013-07-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Crystal Structures of Pseudomonas Aeruginosa Gim-1: Active-Site Plasticity in Metallo-Beta-Lactamases.
Antimicrob.Agents Chemother., 57, 2013
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2Y87
 | | Native VIM-7. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases | | Descriptor: | MAGNESIUM ION, METALLO-B-LACTAMASE, UNKNOWN ATOM OR ION, ... | | Authors: | Saradhi, P, Leiros, H.-K.S, Ahmad, R, Spencer, J, Leiros, I, Walsh, T.R, Sundsfjord, A, Samuelsen, O. | | Deposit date: | 2011-02-03 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural and Computational Investigations of Vim- 7: Insights Into the Substrate Specificity of Vim Metallo-Beta-Lactamases
J.Mol.Biol., 411, 2011
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2YNW
 | | GIM-1-2Mol native. Crystal structures of Pseudomonas aeruginosa GIM- 1: active site plasticity in metallo-beta-lactamases | | Descriptor: | GIM-1 PROTEIN, GLYCEROL, SULFATE ION, ... | | Authors: | Borra, P.S, Samuelsen, O, Spencer, J, Lorentzen, M.S, Leiros, H.-K.S. | | Deposit date: | 2012-10-18 | | Release date: | 2013-07-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structures of Pseudomonas Aeruginosa Gim-1: Active-Site Plasticity in Metallo-Beta-Lactamases.
Antimicrob.Agents Chemother., 57, 2013
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2YNU
 | | Apo GIM-1 with 2Mol. Crystal structures of Pseudomonas aeruginosa GIM-1: active site plasticity in metallo-beta-lactamases | | Descriptor: | GIM-1 PROTEIN | | Authors: | Borra, P.S, Samuelsen, O, Spencer, J, Lorentzen, M.S, Leiros, H.-K.S. | | Deposit date: | 2012-10-18 | | Release date: | 2013-07-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structures of Pseudomonas Aeruginosa Gim-1: Active-Site Plasticity in Metallo-Beta-Lactamases.
Antimicrob.Agents Chemother., 57, 2013
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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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6Z25
 | | Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-4 (E166Q) | | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase, 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 (1.24 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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6Z22
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6Z23
 | | Acylenzyme complex of cefotaxime bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | CEFOTAXIME, C3' cleaved, open, ... | | 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 (1.31 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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6Z24
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7AFZ
 | | L1 metallo-b-lactamase with compound EBL-1306 | | Descriptor: | 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J, Brem, J. | | Deposit date: | 2020-09-21 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Imitation of beta-lactam binding enables broad-spectrum metallo-beta-lactamase inhibitors.
Nat.Chem., 14, 2022
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6FZ6
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6RMF
 | | Crystal structure of NDM-1 with VNRX-5133 | | Descriptor: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Hinchliffe, P, Spencer, J, Brem, J, Schofield, C.J. | | Deposit date: | 2019-05-06 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
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7O0O
 | | Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem | | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2021-03-26 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-Lactamase in the Imine Form.
J.Chem.Inf.Model., 61, 2021
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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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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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6QWB
 | | Crystal structure of KPC-4 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Beta-lactamase, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWD
 | | Crystal structure of KPC-3 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWA
 | | Crystal structure of KPC-3 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Beta-lactamase, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW8
 | | Crystal structure of CTX-M-15 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWE
 | | Crystal structure of KPC-4 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW7
 | | Crystal structure of L2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, D-SERINE | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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