4ZEJ
| |
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
|
|
6Z7J
| |
6Z7H
| |
6Z7I
| Crystal structure of CTX-M-15 E166Q mutant apoenzyme | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2020-05-31 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 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, 2022
|
|
6Z7K
| Crystal structure of CTX-M-15 in complex with the imine form of hydrolysed tazobactam | Descriptor: | (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid, Beta-lactamase, CHLORIDE ION, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2020-05-31 | Release date: | 2021-06-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 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, 2022
|
|
6ZYO
| Structure of VIM-2 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, 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 (1.45 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
|
|
6ZYR
| Structure of IMP-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, 1,2-ETHANEDIOL, ACETATE 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 (1.87 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
|
|
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
|
|
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
|
|
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
|
|
5ACP
| W228R-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 | Descriptor: | GIM-1 PROTEIN, MAGNESIUM ION, 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 (1.98 Å) | Cite: | Role of Residues W228 and Y233 in the Structure and Activity of Metallo-Beta-Lactamase Gim-1. Antimicrob.Agents Chemother., 60, 2015
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5QGS
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QGY
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000158 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-phenylacetamide, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QH6
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QHE
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350 | Descriptor: | 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QGK
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QGP
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221 | Descriptor: | (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QGU
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a | Descriptor: | (4-tert-butylpiperidin-1-yl)(phenyl)methanone, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|