8QIY
 
 | | Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor | | Descriptor: | 1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, McCarthy, W.J, Coyne, A.G, Blundell, T.L. | | Deposit date: | 2023-09-12 | | Release date: | 2024-07-24 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.5149 Å) | | Cite: | A Fragment-Based Competitive 19 F LB-NMR Platform For Hotspot-Directed Ligand Profiling.
Angew.Chem.Int.Ed.Engl., 63, 2024
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6VVC
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1SNM
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4DS3
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5ISA
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0401 | | Descriptor: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid, 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0401
To Be Published
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9D12
 | | Smarca2 Bromodomain in complex with compound 15 | | Descriptor: | (12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, ACETATE ION, Isoform Short of Probable global transcription activator SNF2L2, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-01-15 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Discovery of High-Affinity SMARCA2/4 Bromodomain Ligands and Development of Potent and Exceptionally Selective SMARCA2 PROTAC Degraders.
J.Med.Chem., 68, 2025
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2XN0
 | | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM, PtCl4 derivative | | Descriptor: | ALPHA-GALACTOSIDASE, GLYCEROL, PLATINUM (II) ION | | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | | Deposit date: | 2010-07-30 | | Release date: | 2011-08-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding.
J.Mol.Biol., 412, 2011
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4DZ4
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7B6P
 | | Crystal structure of E.coli MurE - C269S C340S C450S in complex with Ellman's reagent | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, ISOPROPYL ALCOHOL, ... | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-08 | | Release date: | 2020-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
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6CUQ
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6W08
 | | Crystal Structure of Motility Associated Killing Factor E from Vibrio cholerae | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Kim, Y, Jedrzejczak, R, Joachimiak, G, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-02-29 | | Release date: | 2020-03-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Genomic Island of Vibrio cholerae Encodes a Three-Component Cytotoxin with Monomer and Protomer Forms Structurally Similar to Alpha-Pore-Forming Toxins.
J.Bacteriol., 204, 2022
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3GK0
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2BXU
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-27 | | Release date: | 2006-10-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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4DEI
 | | Crystal structure of c-Met in complex with triazolopyridinone inhibitor 24 | | Descriptor: | 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-01-20 | | Release date: | 2012-05-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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9C36
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4LVB
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-[4-(acetylamino)phenyl]cyclopropanecarboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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2BY3
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2Y2U
 | | Nonaged form of Mouse Acetylcholinesterase inhibited by VX-Update | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ACETYLCHOLINESTERASE, ... | | Authors: | Akfur, C, Artursson, E, Ekstrom, F. | | Deposit date: | 2010-12-16 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
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2C2Z
 | | Crystal structure of caspase-8 in complex with aza-peptide Michael acceptor inhibitor | | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL) -14-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL] -11-[(1R)-1-HYDROXYETHYL]-5-(2-METHYLPROPYL)-3,6,9,12-TETRAOXO -1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Powers, J.C, Gruetter, M.G. | | Deposit date: | 2005-10-02 | | Release date: | 2006-09-20 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10.
J.Med.Chem., 49, 2006
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5I73
 | | X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites | | Descriptor: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINOHEXANOIC ACID, ... | | Authors: | Coleman, J.A, Green, E.M, Gouaux, E. | | Deposit date: | 2016-02-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | X-ray structures and mechanism of the human serotonin transporter.
Nature, 532, 2016
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2C5X
 | | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM | | Authors: | Kontopidis, G, Mcinnes, C, Pandalaneni, S.R, Mcnae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2005-11-03 | | Release date: | 2006-03-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
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4M1J
 | | Crystal structure of Pseudomonas aeruginosa PvdQ in complex with a transition state analogue | | Descriptor: | Acyl-homoserine lactone acylase PvdQ subunit alpha, Acyl-homoserine lactone acylase PvdQ subunit beta, GLYCEROL, ... | | Authors: | Wu, R, Clevenger, K, Er, J, Fast, W.L, Liu, D. | | Deposit date: | 2013-08-02 | | Release date: | 2013-08-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Design of a Transition State Analogue with Picomolar Affinity for Pseudomonas aeruginosa PvdQ, a Siderophore Biosynthetic Enzyme.
Acs Chem.Biol., 8, 2013
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8QEF
 | | A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola ATCC 8482 bound to novel ligand. | | Descriptor: | 1,2-ETHANEDIOL, Putative acetyl xylan esterase, beta-D-galactopyranuronic acid | | Authors: | Banerjee, S, Poulsen, J.N, Mazurkewich, S, Seveso, A, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2023-08-31 | | Release date: | 2023-12-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Polysaccharide utilization loci from Bacteroidota encode CE15 enzymes with possible roles in cleaving pectin-lignin bonds.
Appl.Environ.Microbiol., 90, 2024
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8QCL
 | | A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola vulgatus ATCC 8482 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Banerjee, S, Poulsen, J.N, Mazurkewich, S, Seveso, A, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2023-08-27 | | Release date: | 2023-12-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Polysaccharide utilization loci from Bacteroidota encode CE15 enzymes with possible roles in cleaving pectin-lignin bonds.
Appl.Environ.Microbiol., 90, 2024
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2BY2
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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