6C89
 
 | | NDM-1 Beta-Lactamase Exhibits Differential Active Site Sequence Requirements for the Hydrolysis of Penicillin versus Carbapenem Antibiotics | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Palzkill, T, Sun, Z, Sankaran, B. | | Deposit date: | 2018-01-24 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75006151 Å) | | Cite: | Differential active site requirements for NDM-1 beta-lactamase hydrolysis of carbapenem versus penicillin and cephalosporin antibiotics.
Nat Commun, 9, 2018
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7KH9
 | | Crystal structure of OXA-48 K73A in complex with 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, Beta-lactamase, CHLORIDE ION | | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | | Deposit date: | 2020-10-20 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems.
Acs Infect Dis., 7, 2021
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7KHZ
 | | Crystal structure of OXA-163 K73A in complex with 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, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | | Deposit date: | 2020-10-22 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems.
Acs Infect Dis., 7, 2021
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7KHY
 | | Crystal structure of OXA-163 K73A in complex with meropenem | | 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, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | | Deposit date: | 2020-10-22 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems.
Acs Infect Dis., 7, 2021
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7KHQ
 | | Crystal structure of OXA-48 K73A in complex with meropenem | | 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, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems.
Acs Infect Dis., 7, 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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7R6Z
 | | OXA-48 bound by Compound 3.3 | | Descriptor: | 1,2-ETHANEDIOL, 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T. | | Deposit date: | 2021-06-24 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 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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5K4P
 | | Catalytic Domain of MCR-1 phosphoethanolamine transferase | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION, sorbitol | | Authors: | Stojanoski, V, Palzkill, T, Prasad, B.V.V, Sankaran, B. | | Deposit date: | 2016-05-21 | | Release date: | 2016-08-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.318 Å) | | Cite: | Structure of the catalytic domain of the colistin resistance enzyme MCR-1.
Bmc Biol., 14, 2016
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6XQR
 | | OXA-48 bound by Compound 2.2 | | Descriptor: | Beta-lactamase, CHLORIDE ION, [1,1'-biphenyl]-4,4'-disulfonic acid | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2020-07-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 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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8TMR
 | | Crystal structure of KPC-44 carbapenemase complexed with avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Sun, Z, Palzkill, T, Hu, L, Lin, H, Sankaran, B, Wang, J, Prasad, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Klebsiella pneumoniae carbapenemase variant 44 acquires ceftazidime-avibactam resistance by altering the conformation of active-site loops.
J.Biol.Chem., 300, 2023
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8TMT
 | | Crystal structure of KPC-44 carbapenemase in complex with vaborbactam | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, LITHIUM ION, ... | | Authors: | Sun, Z, Palzkill, T, Hu, L, Neetu, N, Lin, H, Sankaran, B, Wang, J, Prasad, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Klebsiella pneumoniae carbapenemase variant 44 acquires ceftazidime-avibactam resistance by altering the conformation of active-site loops.
J.Biol.Chem., 300, 2023
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8TJM
 | | Crystal structure of KPC-44 carbapenemase | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, beta-lactamase | | Authors: | Sun, Z, Palzkill, T, Hu, L, Lin, H, Sankaran, B, Wang, J, Prasad, B. | | Deposit date: | 2023-07-23 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Klebsiella pneumoniae carbapenemase variant 44 acquires ceftazidime-avibactam resistance by altering the conformation of active-site loops.
J.Biol.Chem., 300, 2023
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8TN0
 | | Crystal structure of KPC-44 carbapenemase w/o cryoprotectant | | Descriptor: | SULFATE ION, beta-lactamase | | Authors: | Sun, Z, Palzkill, T, Hu, L, Lin, H, Sankaran, B, Wang, J, Prasad, B. | | Deposit date: | 2023-07-31 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Klebsiella pneumoniae carbapenemase variant 44 acquires ceftazidime-avibactam resistance by altering the conformation of active-site loops.
J.Biol.Chem., 300, 2023
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8SQF
 | | OXA-48 bound to inhibitor CDD-2725 | | Descriptor: | (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2023-05-04 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
J.Med.Chem., 67, 2024
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8SQG
 | | OXA-48 bound to inhibitor CDD-2801 | | Descriptor: | (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Palzkill, T. | | Deposit date: | 2023-05-04 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
J.Med.Chem., 67, 2024
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7UON
 | | CTX-M-14 Y105W mutant | | Descriptor: | Beta-lactamase, PHOSPHATE ION | | Authors: | Judge, A, Hu, L, Sankaran, B, Van Riper, J, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2022-04-13 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mapping the determinants of catalysis and substrate specificity of the antibiotic resistance enzyme CTX-M beta-lactamase.
Commun Biol, 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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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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4RVA
 | | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for deacylation | | Descriptor: | BICARBONATE ION, Beta-lactamase TEM | | Authors: | Stojanoski, V, Chow, D.-C, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4397 Å) | | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis.
J.Biol.Chem., 290, 2015
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4RX3
 | | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis | | Descriptor: | Beta-lactamase TEM, CITRATE ANION | | Authors: | Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2014-12-08 | | Release date: | 2015-03-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis.
J.Biol.Chem., 290, 2015
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4RX2
 | | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis | | Descriptor: | Beta-lactamase TEM, SULFATE ION | | Authors: | Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2014-12-08 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.315 Å) | | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis.
J.Biol.Chem., 290, 2015
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8DOE
 | | Crystal Structure of CTX-M-14 N106A | | Descriptor: | Beta-lactamase | | Authors: | Lu, S, Palzkill, T. | | Deposit date: | 2022-07-12 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mutagenesis and structural analysis reveal the CTX-M beta-lactamase active site is optimized for cephalosporin catalysis and drug resistance.
J.Biol.Chem., 299, 2023
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8DP4
 | | Beta-lactamase CTX-M-14 T235A | | Descriptor: | Beta-lactamase | | Authors: | Lu, S, Palzkill, T. | | Deposit date: | 2022-07-14 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.402 Å) | | Cite: | Mutagenesis and structural analysis reveal the CTX-M beta-lactamase active site is optimized for cephalosporin catalysis and drug resistance.
J.Biol.Chem., 299, 2023
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8DPQ
 | | Beta-lactamase CTX-M-14 N170A | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Lu, S, Neetu, N, Palzkill, T. | | Deposit date: | 2022-07-15 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Mutagenesis and structural analysis reveal the CTX-M beta-lactamase active site is optimized for cephalosporin catalysis and drug resistance.
J.Biol.Chem., 299, 2023
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