6HF5
 
 | | Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-431 Inhibitor | | Descriptor: | 5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase class B VIM-2, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
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2G0H
 | | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | | Descriptor: | N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | | Deposit date: | 2006-02-13 | | Release date: | 2006-05-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
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7XAR
 | | Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor | | Descriptor: | 3C-like proteinase, 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Caaveiro, J.M.M, Ochi, J, Takahashi, D, Ueda, T, Ojida, A. | | Deposit date: | 2022-03-18 | | Release date: | 2022-11-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Chlorofluoroacetamide-Based Covalent Inhibitors for Severe Acute Respiratory Syndrome Coronavirus 2 3CL Protease.
J.Med.Chem., 65, 2022
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2GZ9
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2GZ8
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2GZ7
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2G0G
 | | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | | Descriptor: | 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | | Deposit date: | 2006-02-13 | | Release date: | 2006-05-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
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4GCL
 | | structure of no-dna factor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*GP*TP*GP*AP*GP*TP*AP*CP*TP*CP*AP*CP*T)-3'), Nucleoid occlusion factor SlmA | | Authors: | Schumacher, M.A. | | Deposit date: | 2012-07-30 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4GCT
 | | structure of No factor protein-DNA complex | | Descriptor: | DNA (5'-D(*TP*TP*AP*CP*GP*TP*GP*AP*GP*TP*AP*CP*TP*CP*AP*CP*GP*TP*AP*A)-3'), Nucleoid occlusion factor SlmA | | Authors: | Schumacher, M.A. | | Deposit date: | 2012-07-30 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4GCK
 | | structure of no-dna complex | | Descriptor: | DNA (5'-D(*GP*TP*GP*AP*GP*TP*AP*CP*TP*CP*AP*C)-3'), Nucleoid occlusion factor SlmA | | Authors: | Schumacher, M.A. | | Deposit date: | 2012-07-30 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4GFL
 | | NO mechanism, slma | | Descriptor: | Nucleoid occlusion factor SlmA | | Authors: | Schumacher, M.A. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4FE7
 | | structure of xylose-binding transcription activator xylR | | Descriptor: | Xylose operon regulatory protein, alpha-D-xylopyranose | | Authors: | Ni, L, Schumacher, M.A. | | Deposit date: | 2012-05-29 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of the Escherichia coli transcription activator and regulator of diauxie, XylR: an AraC DNA-binding family member with a LacI/GalR ligand-binding domain.
Nucleic Acids Res., 41, 2013
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4FE4
 | | Crystal structure of apo E. coli XylR | | Descriptor: | Xylose operon regulatory protein | | Authors: | Schumacher, M.A, Ni, L. | | Deposit date: | 2012-05-29 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Structures of the Escherichia coli transcription activator and regulator of diauxie, XylR: an AraC DNA-binding family member with a LacI/GalR ligand-binding domain.
Nucleic Acids Res., 41, 2013
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4GFK
 | | structures of NO factors | | Descriptor: | Nucleoid occlusion factor SlmA | | Authors: | Schumacher, M.A. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid.
Proc.Natl.Acad.Sci.USA, 110, 2013
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8JBO
 | | Crystal structure of TxGH116 from Thermoanaerobacterium xylanolyticum with isofagomine | | Descriptor: | 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, CALCIUM ION, ... | | Authors: | Pengthaisong, S, Ketudat Cairns, J.R. | | Deposit date: | 2023-05-09 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for inhibition of a GH116 beta-glucosidase and its missense mutants by GBA2 inhibitors: Crystallographic and quantum chemical study.
Chem.Biol.Interact., 384, 2023
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7W2V
 | | Crystal structure of TxGH116 R786A mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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7W2S
 | | Crystal structure of TxGH116 E730A mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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7W2W
 | | Crystal structure of TxGH116 R786K mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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7W2T
 | | Crystal structure of TxGH116 E730Q mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | CALCIUM ION, GLYCEROL, Glucosylceramidase, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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7W2X
 | | Crystal structure of TxGH116 R786K mutant from Thermoanaerobacterium xylanolyticum | | Descriptor: | CALCIUM ION, GLYCEROL, Glucosylceramidase, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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6ABK
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with TeocLys | | Descriptor: | (2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-22 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6AAO
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with TCO*Lys | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-18 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.403 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6AAP
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with ZaeSeCys | | Descriptor: | 3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-18 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6AB0
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with pAmPyLys | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-19 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.441 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6AAD
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with mTmdZLys | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-18 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.444 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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