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
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7URB
 | | Sars-Cov2 Main Protease in complex with CDD-1733 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7UR9
 | | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lu, S, Palzkill, T. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7US4
 | | Sars-Cov2 Main Protease in complex with CDD-1819 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-22 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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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
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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
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7LLB
 | | Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed meropenem | | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-02-03 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase.
J.Biol.Chem., 296, 2021
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7LJK
 | | Crystal structure of the deacylation deficient KPC-2 F72Y mutant | | Descriptor: | Beta-lactamase | | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-01-29 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase.
J.Biol.Chem., 296, 2021
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7LLH
 | | KPC-2 F72Y mutant with acylated imipenem | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-02-03 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase.
J.Biol.Chem., 296, 2021
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3QI0
 | | Structural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein-II (BLIP-II) with class A beta-lactamases | | Descriptor: | Beta-lactamase inhibitory protein II, SULFATE ION | | Authors: | Brown, N.G, Chow, D.C, Sankaran, B, Zwart, P, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2011-01-26 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analysis of the binding forces driving the tight interactions between beta-lactamase inhibitory protein-II (BLIP-II) and class A beta-lactamases.
J.Biol.Chem., 286, 2011
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3QHY
 | | Structural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein-II (BLIP-II) with class A beta-lactamases | | Descriptor: | Beta-lactamase, Beta-lactamase inhibitory protein II | | Authors: | Brown, N.G, Chow, D.C, Sankaran, B, Zwart, P, Prasad, B.V.V, Palzkill, T, Berkeley Structural Genomics Center (BSGC) | | Deposit date: | 2011-01-26 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Analysis of the binding forces driving the tight interactions between beta-lactamase inhibitory protein-II (BLIP-II) and class A beta-lactamases.
J.Biol.Chem., 286, 2011
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4IMZ
 | | Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus | | Descriptor: | Genome polyprotein, SODIUM ION, THIOCYANATE ION, ... | | Authors: | Prasad, B.V.V, Muhaxhiri, Z, Deng, L, Shanker, S, Sankaran, B, Estes, M.K, Palzkill, T, Song, Y. | | Deposit date: | 2013-01-03 | | Release date: | 2013-02-20 | | Last modified: | 2013-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of substrate specificity and protease inhibition in norwalk virus.
J.Virol., 87, 2013
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4IN1
 | | Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus | | Descriptor: | 3C-like protease, SULFATE ION | | Authors: | Prasad, B.V.V, Muhaxhiri, Z, Deng, L, Shanker, S, Sankaran, B, Estes, M.K, Palzkill, T, Song, Y. | | Deposit date: | 2013-01-03 | | Release date: | 2013-02-20 | | Last modified: | 2020-01-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis of substrate specificity and protease inhibition in norwalk virus.
J.Virol., 87, 2013
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4IMQ
 | | Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus | | Descriptor: | 3C-like protease, PEPTIDE INHIBITOR, syc8, ... | | Authors: | Prasad, B.V.V, Muhaxhiri, Z, Deng, L, Shanker, S, Sankaran, B, Estes, M.K, Palzkill, T, Song, Y. | | Deposit date: | 2013-01-03 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of substrate specificity and protease inhibition in norwalk virus.
J.Virol., 87, 2013
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4IN2
 | | Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus | | Descriptor: | C-like protease | | Authors: | Prasad, B.V.V, Muhaxhiri, Z, Deng, L, Shanker, S, Sankaran, B, Estes, M.K, Palzkill, T, Song, Y. | | Deposit date: | 2013-01-03 | | Release date: | 2013-02-20 | | Last modified: | 2013-04-10 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structural basis of substrate specificity and protease inhibition in norwalk virus.
J.Virol., 87, 2013
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4INH
 | | Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus | | Descriptor: | DIMETHYL SULFOXIDE, Genome polyprotein, peptide inhibitor, ... | | Authors: | Prasad, B.V.V, Muhaxhiri, Z, Deng, L, Shanker, S, Sankaran, B, Estes, M.K, Palzkill, T, Song, Y. | | Deposit date: | 2013-01-04 | | Release date: | 2013-02-20 | | Last modified: | 2013-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of substrate specificity and protease inhibition in norwalk virus.
J.Virol., 87, 2013
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7K5V
 | | OXA-48 bound by Compound 3.1 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2020-09-17 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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7L8O
 | | OXA-48 bound by Compound 4.3 | | Descriptor: | 1,2-ETHANEDIOL, 9H-fluorene-2,7-disulfonate, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2020-12-31 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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7LNL
 | | Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-02-07 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase.
J.Biol.Chem., 296, 2021
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7LK8
 | | Crystal structure of KPC-2 T215P mutant | | Descriptor: | Beta-lactamase, SODIUM ION | | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-02-01 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase.
J.Biol.Chem., 296, 2021
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7LTN
 | | Crystal structure of Mpro in complex with inhibitor CDD-1713 | | Descriptor: | 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M, Young, D, Melek, N, Chamakuri, S. | | Deposit date: | 2021-02-19 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-encoded chemistry technology yields expedient access to SARS-CoV-2 M pro inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LR9
 | | Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Furey, I, Palzkill, T, Hu, L, Prasad, B.V.V. | | Deposit date: | 2021-02-16 | | Release date: | 2022-08-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal structure of KPC-2 T215P mutant
To Be Published
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5TWD
 | | CTX-M-14 P167S apoenzyme | | Descriptor: | Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 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
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5TWE
 | | CTX-M-14 P167S:S70G mutant enzyme crystallized with ceftazidime | | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 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
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5TW6
 | | CTX-M-14 P167S:E166A mutant with acylated ceftazidime molecule | | Descriptor: | 1,2-ETHANEDIOL, ACYLATED CEFTAZIDIME, Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-11 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 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
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