6ZYQ
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![BU of 6zyq by Molmil](/molmil-images/mine/6zyq) | Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b | Descriptor: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-02 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
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5HH5
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![BU of 5hh5 by Molmil](/molmil-images/mine/5hh5) | |
5ACR
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![BU of 5acr by Molmil](/molmil-images/mine/5acr) | W228Y-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 | Descriptor: | CALCIUM ION, GIM-1 PROTEIN, ZINC ION | Authors: | Skagseth, S, Carlsen, T.J, Bjerga, G.E.K, Spencer, J, Samuelsen, O, Leiros, H.-K.S. | Deposit date: | 2015-08-17 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Role of Residues W228 and Y233 in the Structure and Activity of Metallo-Beta-Lactamase Gim-1. Antimicrob.Agents Chemother., 60, 2015
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7AJN
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![BU of 7ajn by Molmil](/molmil-images/mine/7ajn) | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide | Authors: | Picaud, S, Hassel-Hart, S, Tobias, K, Spencer, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | Deposit date: | 2020-09-29 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand To Be Published
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6SE4
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![BU of 6se4 by Molmil](/molmil-images/mine/6se4) | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | Descriptor: | (+)-JD1, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Krojer, T, Hassell-Hart, S, Picaud, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Spencer, J, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2019-07-29 | Release date: | 2019-08-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor To Be Published
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5ACT
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![BU of 5act by Molmil](/molmil-images/mine/5act) | W228S-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 | Descriptor: | GIM-1 PROTEIN, ZINC ION | Authors: | Skagseth, S, Carlsen, T.J, Bjerga, G.E.K, Spencer, J, Samuelsen, O, Leiros, H.-K.S. | Deposit date: | 2015-08-17 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Role of Residues W228 and Y233 in the Structure and Activity of Metallo-Beta-Lactamase Gim-1. Antimicrob.Agents Chemother., 60, 2015
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6ZYS
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![BU of 6zys by Molmil](/molmil-images/mine/6zys) | Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b | Descriptor: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-02 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.87000954 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
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6ZYN
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![BU of 6zyn by Molmil](/molmil-images/mine/6zyn) | Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine L-anti-1b | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-02 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4000138 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
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6ZYP
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![BU of 6zyp by Molmil](/molmil-images/mine/6zyp) | Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-02 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
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5ACQ
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![BU of 5acq by Molmil](/molmil-images/mine/5acq) | W228A-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 | Descriptor: | BETA-LACTAMASE, ZINC ION | Authors: | Skagseth, S, Carlsen, T.J, Bjerga, G.E.K, Spencer, J, Samuelsen, O, Leiros, H.-K.S. | Deposit date: | 2015-08-17 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Role of Residues W228 and Y233 in the Structure and Activity of Metallo-Beta-Lactamase Gim-1. Antimicrob.Agents Chemother., 60, 2015
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7BJ9
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![BU of 7bj9 by Molmil](/molmil-images/mine/7bj9) | Structure of Sfh-I with 2-Mercaptomethyl-thiazolidine L-anti-1a | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase, GLYCEROL, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2021-01-14 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.21000588 Å) | Cite: | 2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-beta-Lactamase Classes by Maintaining a Conserved Binding Mode. Acs Infect Dis., 7, 2021
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7BJ8
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![BU of 7bj8 by Molmil](/molmil-images/mine/7bj8) | Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b | Descriptor: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2021-01-14 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | 2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-beta-Lactamase Classes by Maintaining a Conserved Binding Mode. Acs Infect Dis., 7, 2021
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5ACS
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![BU of 5acs by Molmil](/molmil-images/mine/5acs) | Y233A-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 | Descriptor: | GIM-1 PROTEIN, ZINC ION | Authors: | Skagseth, S, Carlsen, T.J, Bjerga, G.E.K, Spencer, J, Samuelsen, O, Leiros, H.-K.S. | Deposit date: | 2015-08-17 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.459 Å) | Cite: | Role of Residues W228 and Y233 in the Structure and Activity of Metallo-Beta-Lactamase Gim-1. Antimicrob.Agents Chemother., 60, 2015
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7ZO5
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![BU of 7zo5 by Molmil](/molmil-images/mine/7zo5) | L1 metallo-beta-lactamase in complex with a mecillinam degradation product | Descriptor: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO2
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![BU of 7zo2 by Molmil](/molmil-images/mine/7zo2) | L1 metallo-beta-lactamase complex with hydrolysed doripenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, CHLORIDE ION, Metallo-beta-lactamase L1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO3
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![BU of 7zo3 by Molmil](/molmil-images/mine/7zo3) | L1 metallo-beta-lactamase in complex with hydrolysed tebipenem | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO4
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![BU of 7zo4 by Molmil](/molmil-images/mine/7zo4) | L1 metallo-beta-lactamase in complex with hydrolysed panipenem | Descriptor: | (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Metallo-beta-lactamase L1, SODIUM ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO6
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![BU of 7zo6 by Molmil](/molmil-images/mine/7zo6) | L1 metallo-beta-lactamase in complex with hydrolysed cefoxitin | Descriptor: | (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7ZO7
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![BU of 7zo7 by Molmil](/molmil-images/mine/7zo7) | L1 metallo-beta-lactamase in complex with hydrolysed cefmetazole | Descriptor: | (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2022-04-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem., 299, 2023
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7BDR
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![BU of 7bdr by Molmil](/molmil-images/mine/7bdr) | Structure of CTX-M-15 E166Q mutant crystallised in the presence of tazobactam (AAI101) | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2020-12-22 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.91 Å) | Cite: | Penicillanic Acid Sulfones Inactivate the Extended-Spectrum beta-Lactamase CTX-M-15 through Formation of a Serine-Lysine Cross-Link: an Alternative Mechanism of beta-Lactamase Inhibition. Mbio, 13, 2022
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7BDS
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![BU of 7bds by Molmil](/molmil-images/mine/7bds) | |
6SUT
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![BU of 6sut by Molmil](/molmil-images/mine/6sut) | Crystal structure of phosphothreonine MCR-2 | Descriptor: | BROMIDE ION, GLYCEROL, Putative integral membrane protein, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2019-09-16 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chem.Commun.(Camb.), 56, 2020
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8AKK
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![BU of 8akk by Molmil](/molmil-images/mine/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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8AKI
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![BU of 8aki by Molmil](/molmil-images/mine/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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8AKM
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![BU of 8akm by Molmil](/molmil-images/mine/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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