8E71
 
 | | Staphylococcus aureus ClpP in complex with compound 3471 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2022-08-23 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
To Be Published
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8EF8
 | | Staphylococcus aureus ClpP Y63W in complex with compound 3471 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
To Be Published
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5WMA
 | | N-terminal bromodomain of BRD4 in complex with PLX5981 | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, Bromodomain-containing protein 4 | | Authors: | Zhang, Y. | | Deposit date: | 2017-07-28 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor.
Cancer Discov, 8, 2018
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5VZ2
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5W18
 | | Staphylococcus aureus ClpP in complex with (S)-N-((2R,6S,8aS,14aS,20S,23aS)-2,6-dimethyl-5,8,14,19,23-pentaoxooctadecahydro-1H,5H,14H,19H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1]oxa[4,7,10,13]tetraazacyclohexadecin-20-yl)-3-phenyl-2-(3-phenylureido)propanamide | | Descriptor: | 9V7-PHE-SER-PRO-YCP-ALA-MP8, ATP-dependent Clp protease proteolytic subunit | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2017-06-02 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Ureadepsipeptides as ClpP Activators.
Acs Infect Dis., 2019
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6HGY
 | | CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C | | Descriptor: | Cathepsin K, THALASSOSPIRAMIDE C | | Authors: | Zakarian, A, Buckman, B.O, Adler, M, Griessner, A, Blaesse, M. | | Deposit date: | 2018-08-23 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action.
Org.Lett., 21, 2019
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6I9R
 | | Large subunit of the human mitochondrial ribosome in complex with Virginiamycin M and Quinupristin | | Descriptor: | 16S rRNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Modelska, A, Aibara, S, Amunts, A. | | Deposit date: | 2018-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Inhibition of mitochondrial translation suppresses glioblastoma stem cell growth.
Cell Rep, 35, 2021
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4IS9
 | | Crystal Structure of the Escherichia coli LpxC/L-161,240 complex | | Descriptor: | (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide, ISOPROPYL ALCOHOL, SODIUM ION, ... | | Authors: | Lee, C.-J, Zhou, P. | | Deposit date: | 2013-01-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Acs Chem.Biol., 9, 2014
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4ISA
 | | Crystal Structure of the Escherichia coli LpxC/BB-78485 complex | | Descriptor: | (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide, (4S,5S)-1,2-DITHIANE-4,5-DIOL, FORMIC ACID, ... | | Authors: | Lee, C.-J, Zhou, P. | | Deposit date: | 2013-01-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Acs Chem.Biol., 9, 2014
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7JLS
 | | RV3666c bound to tripeptide | | Descriptor: | Peptide SER-VAL-ALA, Probable periplasmic dipeptide-binding lipoprotein DppA | | Authors: | Lee, R.E, Griffith, E.C, Miller, D.J. | | Deposit date: | 2020-07-30 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Biophysical analysis of the Mycobacteria tuberculosis peptide binding protein DppA reveals a stringent peptide binding pocket.
Tuberculosis (Edinb), 132, 2021
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7L5E
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4LVQ
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1RGA
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4MQY
 | | Crystal Structure of the Escherichia coli LpxC/LPC-138 complex | | Descriptor: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide, 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Acs Chem.Biol., 9, 2014
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2MW7
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8GCC
 | | T. cruzi topoisomerase II alpha bound to dsDNA and the covalent inhibitor CT1 | | Descriptor: | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one, DNA (28-MER), DNA topoisomerase 2 | | Authors: | Schenk, A, Deniston, C, Noeske, J. | | Deposit date: | 2023-03-01 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections.
Science, 380, 2023
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5DRO
 | | Structure of the Aquifex aeolicus LpxC/LPC-011 Complex | | Descriptor: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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5DRP
 | | Structure of the AaLpxC/LPC-023 Complex | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide, ... | | Authors: | Najeeb, J, Lee, C.-J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.889 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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5DRR
 | | Crystal structure of the Pseudomonas aeruginosa LpxC/LPC-058 complex | | Descriptor: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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5TLB
 | | Scabin toxin from Streptomyces scabies in complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Scabin | | Authors: | Lyons, B, Dutta, D, Ravulapalli, R, Merrill, A.R. | | Deposit date: | 2016-10-10 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Characterization of the catalytic signature of Scabin toxin, a DNA-targeting ADP-ribosyltransferase.
Biochem. J., 475, 2018
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5DRQ
 | | Crystal structure of the Pseudomonas aeruginosa LpxC/LPC-040 complex | | Descriptor: | N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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