5QTU
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5OO0
 | | Cdk2(WT) covalent adduct with D28 at C177 | | Descriptor: | Cyclin-dependent kinase 2, methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2017-08-04 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5ONC
 | | Catabolism of the Cholesterol Side Chain in Mycobacterium tuberculosis is Controlled by a Redox-Sensitive Thiol Switch | | Descriptor: | CHLORIDE ION, Steroid 3-ketoacyl-CoA thiolase | | Authors: | Schaefer, C, Kuper, J, Sampson, N.S, Kisker, C. | | Deposit date: | 2017-08-03 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Catabolism of the Cholesterol Side Chain in Mycobacterium tuberculosis Is Controlled by a Redox-Sensitive Thiol Switch.
ACS Infect Dis, 3, 2017
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3IMR
 | | Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dichlorostyryl)phenol | | Descriptor: | 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMW
 | | Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dimethoxystyryl)aniline | | Descriptor: | 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMS
 | | Transthyretin in complex with 2,6-dibromo-4-(2,6-dichlorophenethyl)phenol | | Descriptor: | 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMT
 | | Transthyretin in complex with (E)-4-(4-aminostyryl)-2,6-dibromophenol | | Descriptor: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol, Transthyretin | | Authors: | Connelly, S, Wilson, I. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IIR
 | | Crystal Structure of Miraculin like protein from seeds of Murraya koenigii | | Descriptor: | Trypsin inhibitor | | Authors: | Gahloth, D, Selvakumar, P, Shee, C, Kumar, P, Sharma, A.K. | | Deposit date: | 2009-08-03 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cloning, sequence analysis and crystal structure determination of a miraculin-like protein from Murraya koenigii
Arch.Biochem.Biophys., 494, 2010
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7E5J
 | | Crystal structure of beta-glucosidase from Thermoanaerobacterium saccharolyticum | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucosidase, SODIUM ION | | Authors: | Nam, K.H. | | Deposit date: | 2021-02-18 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Biochemical and Structural Analysis of a Glucose-Tolerant beta-Glucosidase from the Hemicellulose-Degrading Thermoanaerobacterium saccharolyticum.
Molecules, 27, 2022
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3IMU
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3IMV
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3L2L
 | | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Limit Dextrin and Oligosaccharide | | Descriptor: | CALCIUM ION, CHLORIDE ION, Pancreatic alpha-amylase, ... | | Authors: | Larson, S.B, Day, J.S, McPherson, A. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin.
Biochemistry, 49, 2010
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3L2M
 | | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Alpha-cyclodextrin | | Descriptor: | CALCIUM ION, CHLORIDE ION, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | | Authors: | Larson, S.B, Day, J.S, McPherson, A. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin.
Biochemistry, 49, 2010
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3KRS
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2RL3
 | | Crystal structure of the OXA-10 W154H mutant at pH 7 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase PSE-2, GLYCEROL, ... | | Authors: | Vercheval, L, Kerff, F, Herman, R, Sauvage, E, Guiet, R, Charlier, P, Frere, J.-M, Galleni, M. | | Deposit date: | 2007-10-18 | | Release date: | 2008-10-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Critical role of tryptophan 154 for the activity and stability of class D beta-lactamases.
Biochemistry, 48, 2009
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2VRO
 | | Crystal structure of aldehyde dehydrogenase from Burkholderia xenovorans LB400 | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ALDEHYDE DEHYDROGENASE, HEXAETHYLENE GLYCOL, ... | | Authors: | Bains, J, Boulanger, M.J. | | Deposit date: | 2008-04-09 | | Release date: | 2008-04-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Characterization of a Novel Aldehyde Dehydrogenase Encoded by the Benzoate Oxidation (Box) Pathway in Burkholderia Xenovorans Lb400
J.Mol.Biol., 379, 2008
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2WGI
 | | Crystal structure of the acyl-enzyme OXA-10 W154A-benzylpenicillin at pH 6 | | Descriptor: | BETA-LACTAMASE OXA-10, GLYCEROL, OPEN FORM - PENICILLIN G | | Authors: | Vercheval, L, Falzone, C, Sauvage, E, Herman, R, Charlier, P, Galleni, M, Kerff, F. | | Deposit date: | 2009-04-20 | | Release date: | 2009-11-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Critical Role of Tryptophan 154 for the Activity and Stability of Class D Beta-Lactamases.
Biochemistry, 48, 2009
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2W43
 | | Structure of L-haloacid dehalogenase from S. tokodaii | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, HYPOTHETICAL 2-HALOALKANOIC ACID DEHALOGENASE, PHOSPHATE ION | | Authors: | Rye, C.A, Isupov, M.N, Lebedev, A.A, Littlechild, J.A. | | Deposit date: | 2008-11-21 | | Release date: | 2008-12-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Biochemical and Structural Studies of a L-Haloacid Dehalogenase from the Thermophilic Archaeon Sulfolobus Tokodaii.
Extremophiles, 13, 2009
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4CL2
 | | structure of periplasmic metal binding protein from candidatus liberibacter asiaticus | | Descriptor: | ACETATE ION, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Sharma, N, Selvakumar, P, Bhose, S, Ghosh, D.K, Kumar, P, Sharma, A.K. | | Deposit date: | 2014-01-11 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structure of a Periplasmic Solute Binding Protein in Metal-Free, Intermediate and Metal-Bound States from Candidatus Liberibacter Asiaticus.
J.Struct.Biol., 189, 2015
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5QTY
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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2W11
 | | Structure of the L-2-haloacid dehalogenase from Sulfolobus tokodaii | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 2-HALOALKANOIC ACID DEHALOGENASE | | Authors: | Rye, C.A, Isupov, M.N, Lebedev, A.A, Littlechild, J.A. | | Deposit date: | 2008-10-13 | | Release date: | 2008-12-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biochemical and Structural Studies of a L-Haloacid Dehalogenase from the Thermophilic Archaeon Sulfolobus Tokodaii.
Extremophiles, 13, 2009
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3RJ6
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