4JF4
 
 | | OXA-23 meropenem complex | | 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-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Smith, C.A, Vakulenko, S.B, Toth, M. | | Deposit date: | 2013-02-27 | | Release date: | 2013-09-25 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii.
Chem.Biol., 20, 2013
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4JF5
 | | Structure of OXA-23 at pH 4.1 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CITRATE ANION | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2013-02-27 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii.
Chem.Biol., 20, 2013
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4JF6
 | | Structure of OXA-23 at pH 7.0 | | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2013-02-27 | | Release date: | 2013-09-25 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii.
Chem.Biol., 20, 2013
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4XTX
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH | | Descriptor: | 1,2-ETHANEDIOL, 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.30010319 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XTY
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 2'OH | | Descriptor: | 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.80002666 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XTW
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH | | Descriptor: | 1,2-ETHANEDIOL, 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.30014467 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XTZ
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4XU2
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy ribose | | Descriptor: | 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8500284 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XU0
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4XU3
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose | | Descriptor: | Bifunctional ligase/repressor BirA, CHLORIDE ION, N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.242677 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XTV
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) | | Descriptor: | Bifunctional ligase/repressor BirA, N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45000839 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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4XU1
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5O2Y
 | | NMR structure of the calcium bound form of PulG, major pseudopilin from Klebsiella oxytoca T2SS | | Descriptor: | CALCIUM ION, General secretion pathway protein G | | Authors: | Lopez-Castilla, A, Bardiaux, B, Vitorge, B, Thomassin, J.-L, Zheng, W, Yu, X, Egelman, E.H, Nilges, M, Francetic, O, Izadi-Pruneyre, N. | | Deposit date: | 2017-05-23 | | Release date: | 2017-10-18 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the calcium-dependent type 2 secretion pseudopilus.
Nat Microbiol, 2, 2017
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4GNU
 | | Crystal structure of GES-5 carbapenemase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase GES-5 | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2012-08-17 | | Release date: | 2013-07-24 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases.
J.Am.Chem.Soc., 134, 2012
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4GOG
 | | Crystal structure of the GES-1 imipenem acyl-enzyme complex | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase GES-1, IODIDE ION, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Munoz, J. | | Deposit date: | 2012-08-20 | | Release date: | 2013-07-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases.
J.Am.Chem.Soc., 134, 2012
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4H8R
 | | Imipenem complex of GES-5 carbapenemase | | 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, Extended-spectrum beta-lactamase GES-5, IODIDE ION, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2012-09-23 | | Release date: | 2013-07-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases.
J.Am.Chem.Soc., 134, 2012
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4XTU
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) | | Descriptor: | Bifunctional ligase/repressor BirA, N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6500299 Å) | | Cite: | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)
To be Published
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3TD5
 | | Crystal structure of OmpA-like domain from Acinetobacter baumannii in complex with L-Ala-gamma-D-Glu-m-DAP-D-Ala-D-Ala | | Descriptor: | CHLORIDE ION, Outer membrane protein omp38, peptide(L-Ala-gamma-D-Glu-m-DAP-D-Ala-D-Ala) | | Authors: | Park, J.S, Lee, W.C, Song, J.H, Kim, H.Y. | | Deposit date: | 2011-08-10 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism of anchoring of OmpA protein to the cell wall peptidoglycan of the gram-negative bacterial outer membrane
Faseb J., 26, 2012
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3TD4
 | | Crystal structure of OmpA-like domain from Acinetobacter baumannii in complex with diaminopimelate | | Descriptor: | 2,6-DIAMINOPIMELIC ACID, Outer membrane protein omp38 | | Authors: | Park, J.S, Lee, W.C, Song, J.H, Kim, H.Y. | | Deposit date: | 2011-08-10 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Mechanism of anchoring of OmpA protein to the cell wall peptidoglycan of the gram-negative bacterial outer membrane
Faseb J., 26, 2012
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3TD3
 | | Crystal structure of OmpA-like domain from Acinetobacter baumannii in complex with glycine | | Descriptor: | GLYCINE, Outer membrane protein omp38 | | Authors: | Park, J.S, Lee, W.C, Song, J.H, Kim, H.Y. | | Deposit date: | 2011-08-10 | | Release date: | 2011-10-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Mechanism of anchoring of OmpA protein to the cell wall peptidoglycan of the gram-negative bacterial outer membrane
Faseb J., 26, 2012
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3Q82
 | | Meropenem acylated BlaR1 sensor domain from Staphylococcus aureus | | 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-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase regulatory protein BlaR1, GLYCEROL | | Authors: | Borbulevych, O.Y, Mobashery, S, Baker, B.M. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-20 | | Last modified: | 2013-01-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Lysine Nzeta-decarboxylation switch and activation of the beta-lactam sensor domain of BlaR1 protein of methicillin-resistant Staphylococcus aureus.
J.Biol.Chem., 286, 2011
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3Q81
 | | Imipenem acylated BlaR1 sensor domain from Staphylococcus aureus | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase regulatory protein BlaR1, GLYCEROL | | Authors: | Borbulevych, O.Y, Mobashery, S, Baker, B.M. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-20 | | Last modified: | 2013-01-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lysine Nzeta-decarboxylation switch and activation of the beta-lactam sensor domain of BlaR1 protein of methicillin-resistant Staphylococcus aureus.
J.Biol.Chem., 286, 2011
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3Q7Z
 | | CBAP-acylated BlaR1 sensor domain from Staphylococcus aureus | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase regulatory protein BlaR1 | | Authors: | Borbulevych, O.Y, Mobashery, S, Baker, B.M. | | Deposit date: | 2011-01-05 | | Release date: | 2011-07-06 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Lysine Nzeta-decarboxylation switch and activation of the beta-lactam sensor domain of BlaR1 protein of methicillin-resistant Staphylococcus aureus.
J.Biol.Chem., 286, 2011
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3Q7V
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8USR
 | | IL17A homodimer complexed to Compound 23 | | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | | Authors: | Argiriadi, M.A, Ramos, A.L. | | Deposit date: | 2023-10-29 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds.
J.Med.Chem., 67, 2024
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