2VTQ
 
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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6HXI
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6H9X
 | | Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, CALCIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Acylated sulfonamide adenosines as potent inhibitors of the adenylate-forming enzyme superfamily.
Eur.J.Med.Chem., 174, 2019
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4P1E
 | | Crystal structure of a trap periplasmic solute binding protein from escherichia fergusonii (efer_1530), target EFI-510119, apo open structure, phased with iodide | | Descriptor: | IODIDE ION, TRAP dicarboxylate transporter, DctP subunit | | Authors: | Vetting, M.W, Al Obaidi, N.F, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-02-26 | | Release date: | 2014-03-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4Y0R
 | | Bovine beta-lactoglobulin complex with pramocaine crystallized from ammonium sulphate (BLG-PRM2) | | Descriptor: | Beta-lactoglobulin, Pramocaine | | Authors: | Loch, J.I, Bonarek, P, Polit, A, Jablonski, M, Czub, M, Ye, X, Lewinski, K. | | Deposit date: | 2015-02-06 | | Release date: | 2015-07-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
Int.J.Biol.Macromol., 80, 2015
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2VTA
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 1H-indazole, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-13 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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1WD2
 | | Solution Structure of the C-terminal RING from a RING-IBR-RING (TRIAD) motif | | Descriptor: | Ariadne-1 protein homolog, ZINC ION | | Authors: | Capili, A.D, Edghill, E.L, Wu, K, Borden, K.L.B. | | Deposit date: | 2004-05-11 | | Release date: | 2004-07-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the C-terminal RING Finger from a RING-IBR-RING/TRIAD Motif Reveals a Novel Zinc-binding Domain Distinct from a RING
J.Mol.Biol., 340, 2004
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4PAH
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6V8A
 | | Human CtBP1 (28-375) in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, C-terminal-binding protein 1, CALCIUM ION, ... | | Authors: | Royer, W.E. | | Deposit date: | 2019-12-10 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | NAD(H) phosphates mediate tetramer assembly of human C-terminal binding protein (CtBP).
J.Biol.Chem., 296, 2021
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4XQB
 | | CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0461 | | Descriptor: | 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid, ACETATE ION, Fiber, ... | | Authors: | Stehle, T, Liaci, A.M. | | Deposit date: | 2015-01-19 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells.
Org.Biomol.Chem., 13, 2015
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3PJI
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4AN1
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-4 | | Descriptor: | (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase.
Biochimie, 94, 2012
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4J6O
 | | Crystal Structure of the Phosphatase Domain of C. thermocellum (Bacterial) PnkP | | Descriptor: | CITRIC ACID, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Wang, L, Smith, P, Shuman, S. | | Deposit date: | 2013-02-11 | | Release date: | 2013-04-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and mechanism of the 2',3' phosphatase component of the bacterial Pnkp-Hen1 RNA repair system.
Nucleic Acids Res., 41, 2013
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3B1L
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8EMU
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7B6G
 | | Crystal structure of MurE from E.coli in complex with Z1675346324 | | Descriptor: | DIMETHYL SULFOXIDE, UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase, trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Talon, R, Douangamath, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-07 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
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2IU9
 | | Chlamydia trachomatis LpxD with 100mM UDPGlcNAc (Complex II) | | Descriptor: | BETA-MERCAPTOETHANOL, PALMITIC ACID, SULFATE ION, ... | | Authors: | Buetow, L, Smith, T.K, Dawson, A, Fyffe, S, Hunter, W.N. | | Deposit date: | 2006-05-30 | | Release date: | 2007-02-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure and Reactivity of Lpxd, the N-Acyltransferase of Lipid a Biosynthesis
Proc.Natl.Acad.Sci.USA, 104, 2007
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5OVG
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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4Y0P
 | | Bovine beta-lactoglobulin complex with tetracaine (BLG-TET) | | Descriptor: | Beta-lactoglobulin, Tetracaine | | Authors: | Loch, J.I, Bonarek, P, Polit, A, Jablonski, M, Czub, M, Ye, X, Lewinski, K. | | Deposit date: | 2015-02-06 | | Release date: | 2015-07-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
Int.J.Biol.Macromol., 80, 2015
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5OMW
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6JNT
 | | Catalase structure determined by eEFD (dataset 1) | | Descriptor: | Catalase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yonekura, K, Maki-Yonekura, S. | | Deposit date: | 2019-03-18 | | Release date: | 2019-04-24 | | Last modified: | 2024-03-27 | | Method: | ELECTRON CRYSTALLOGRAPHY (3 Å) | | Cite: | A new cryo-EM system for electron 3D crystallography by eEFD.
J.Struct.Biol., 206, 2019
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7AHZ
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6SF3
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6SF2
 | | Ternary complex of human bone morphogenetic protein 9 (BMP9) growth factor domain, its prodomain and extracellular domain of activin receptor-like kinase 1 (ALK1). | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 2, Serine/threonine-protein kinase receptor R3 | | Authors: | Salmon, R.M, Guo, J, Yu, M, Li, W. | | Deposit date: | 2019-07-31 | | Release date: | 2020-04-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Molecular basis of ALK1-mediated signalling by BMP9/BMP10 and their prodomain-bound forms.
Nat Commun, 11, 2020
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5OSX
 | | Translation initiation factor 4E in complex with m7G(5'S)ppp(5'S)G mRNA 5' cap analog | | Descriptor: | Eukaryotic translation initiation factor 4E, POTASSIUM ION, [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid | | Authors: | Warminski, M, Nowak, E, Wojtczak, B.A, Fac-Dabrowska, K, Kubacka, D, Nowicka, A, Sikorski, P.J, Kowalska, J, Jemielity, J, Nowotny, M. | | Deposit date: | 2017-08-18 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | 5'-Phosphorothiolate Dinucleotide Cap Analogues: Reagents for Messenger RNA Modification and Potent Small-Molecular Inhibitors of Decapping Enzymes.
J. Am. Chem. Soc., 140, 2018
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