6CYQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cyq by Molmil](/molmil-images/mine/6cyq) | Crystal structure of CTX-M-14 S70G/N106S beta-lactamase in complex with hydrolyzed cefotaxime | Descriptor: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, GLYCEROL | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2018-04-06 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance. J. Biol. Chem., 293, 2018
|
|
6CYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cyn by Molmil](/molmil-images/mine/6cyn) | CTX-M-14 N106S/D240G mutant | Descriptor: | Beta-lactamase | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2018-04-06 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance. J. Biol. Chem., 293, 2018
|
|
5UJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uj3 by Molmil](/molmil-images/mine/5uj3) | Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed cefotaxime | Descriptor: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2017-01-16 | Release date: | 2017-04-26 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Basis of Substrate Recognition and Product Release by the Klebsiella pneumoniae Carbapenemase (KPC-2). J. Med. Chem., 60, 2017
|
|
6D19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d19 by Molmil](/molmil-images/mine/6d19) | Crystal structure of KPC-2 complexed with compound 9 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d3g by Molmil](/molmil-images/mine/6d3g) | PER-2 class A extended-spectrum beta-lactamase crystal structure in complex with avibactam at 2.4 Angstrom resolution | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, TETRAETHYLENE GLYCOL | Authors: | Power, P, Ruggiero, M, Gutkind, G, Bonomo, R, Klinke, S. | Deposit date: | 2018-04-16 | Release date: | 2019-04-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.398 Å) | Cite: | Structural Insights into the Inhibition of the Extended-Spectrum beta-Lactamase PER-2 by Avibactam. Antimicrob.Agents Chemother., 63, 2019
|
|
6D17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d17 by Molmil](/molmil-images/mine/6d17) | Crystal structure of KPC-2 complexed with compound 3 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6CYU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cyu by Molmil](/molmil-images/mine/6cyu) | Crystal structure of CTX-M-14 S70G/N106S/D240G beta-lactamase in complex with hydrolyzed cefotaxime | Descriptor: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2018-04-06 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance. J. Biol. Chem., 293, 2018
|
|
6D18
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d18 by Molmil](/molmil-images/mine/6d18) | Crystal structure of KPC-2 complexed with compound 6 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
5UJ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uj4 by Molmil](/molmil-images/mine/5uj4) | Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed faropenem | Descriptor: | (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2017-01-16 | Release date: | 2017-04-26 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Basis of Substrate Recognition and Product Release by the Klebsiella pneumoniae Carbapenemase (KPC-2). J. Med. Chem., 60, 2017
|
|
5VTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vth by Molmil](/molmil-images/mine/5vth) | CTX-M-14 P167S:E166A mutant | Descriptor: | Beta-lactamase | Authors: | Hu, L, Patel, M, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2017-05-17 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
|
|
6D7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d7h by Molmil](/molmil-images/mine/6d7h) | CTX-M-14 Apoenzyme | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | Authors: | Kemp, M, Nichols, D, Chen, Y. | Deposit date: | 2018-04-24 | Release date: | 2019-07-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | The Role of Asp-Asp Short Hydrogen Bond in Maintaining Active Site Integrity of CTX-M Beta-Lactamase To be Published
|
|
5VPQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vpq by Molmil](/molmil-images/mine/5vpq) | |
5TOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5top by Molmil](/molmil-images/mine/5top) | |
6DMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dmh by Molmil](/molmil-images/mine/6dmh) | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | 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: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
|
|
5TY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ty2 by Molmil](/molmil-images/mine/5ty2) | Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) in complex with nafcillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, Penicillin-binding protein 4, ... | Authors: | Alexander, J.A.N, Strynadka, N.C.J. | Deposit date: | 2016-11-18 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and kinetic analysis of penicillin-binding protein 4 (PBP4)-mediated antibiotic resistance inStaphylococcus aureus. J. Biol. Chem., 2018
|
|
6DZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dz8 by Molmil](/molmil-images/mine/6dz8) | |
6C79
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c79 by Molmil](/molmil-images/mine/6c79) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
|
|
6C7A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c7a by Molmil](/molmil-images/mine/6c7a) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
|
|
6C78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c78 by Molmil](/molmil-images/mine/6c78) | Substrate Binding Induces Conformational Changes In A Class A Beta Lactamase That Primes It For Catalysis | Descriptor: | Beta-lactamase Toho-1 | Authors: | Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M, Coates, L. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
|
|
6CYK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cyk by Molmil](/molmil-images/mine/6cyk) | CTX-M-14 N106S mutant | Descriptor: | ACETATE ION, Beta-lactamase | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2018-04-06 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance. J. Biol. Chem., 293, 2018
|
|
5VLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vle by Molmil](/molmil-images/mine/5vle) | |
6C3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c3k by Molmil](/molmil-images/mine/6c3k) | |
6DGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dgu by Molmil](/molmil-images/mine/6dgu) | PER-2 class A extended-spectrum beta-lactamase crystal structure at 2.69 Angstrom resolution | Descriptor: | Beta-lactamase | Authors: | Power, P, Ruggiero, M, Gutkind, G, Bonomo, R, Klinke, S. | Deposit date: | 2018-05-18 | Release date: | 2019-05-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.691 Å) | Cite: | Structural Insights into the Inhibition of the Extended-Spectrum beta-Lactamase PER-2 by Avibactam. Antimicrob.Agents Chemother., 63, 2019
|
|
5UJO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ujo by Molmil](/molmil-images/mine/5ujo) | |
5UL8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ul8 by Molmil](/molmil-images/mine/5ul8) | |