9KKP
 
 | | Crystal structure of Horse spleen L-ferritin mutant (E53F/E56F/E57F/R59F/E60F/E63F) with Nile Red | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Suzuki, T, Hishikawa, Y, Maity, B, Abe, S, Ueno, T. | | Deposit date: | 2024-11-14 | | Release date: | 2025-03-05 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design of Aromatic Interaction Networks in a Protein Cage Modulated by Fluorescent Ligand Binding.
Adv Sci, 12, 2025
|
|
4ATT
 | | FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl | | Descriptor: | 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH | | Authors: | Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R. | | Deposit date: | 2012-05-09 | | Release date: | 2013-05-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
Acs Med.Chem.Lett., 4, 2013
|
|
4AU0
 | | Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one, EXOGLUCANASE 2, ... | | Authors: | Wu, M, Nerinckx, W, Piens, K, Ishida, T, Hansson, H, Stahlberg, J, Sandgren, M. | | Deposit date: | 2012-05-11 | | Release date: | 2013-01-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases.
FEBS J., 280, 2013
|
|
4I8D
 | | Crystal Structure of Beta-D-glucoside glucohydrolase from Trichoderma reesei | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-D-glucoside glucohydrolase, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Helmich, K.E, Banerjee, G, Bianchetti, C.M, Gudmundsson, M, Sandgren, M, Walton, J.D, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2012-12-03 | | Release date: | 2012-12-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Biochemical Characterization and Crystal Structures of a Fungal Family 3 beta-Glucosidase, Cel3A from Hypocrea jecorina.
J.Biol.Chem., 289, 2014
|
|
1YVF
 | | Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145 | | Descriptor: | (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J. | | Deposit date: | 2005-02-15 | | Release date: | 2005-04-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
2XZG
 | | Clathrin Terminal Domain Complexed with Pitstop 1 | | Descriptor: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE, ACETATE ION, CLATHRIN HEAVY CHAIN 1, ... | | Authors: | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | | Deposit date: | 2010-11-25 | | Release date: | 2011-08-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Role of the Clathrin Terminal Domain in Regulating Coated Pit Dynamics Revealed by Small Molecule Inhibition.
Cell(Cambridge,Mass.), 146, 2011
|
|
5AQY
 | | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, DIMETHYL SULFOXIDE, ... | | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
|
|
5A57
 | | The structure of GH101 from Streptococcus pneumoniae TIGR4 in complex with PUGT | | Descriptor: | (Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2015-06-16 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015
|
|
3KQE
 | | Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h- pyrazolo[3,4-c]pyridin-7(4h)-one | | Descriptor: | 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | | Authors: | Sheriff, S. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
1D0I
 | | CRYSTAL STRUCTURE OF TYPE II DEHYDROQUINASE FROM STREPTOMYCES COELICOLOR COMPLEXED WITH PHOSPHATE IONS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PHOSPHATE ION, TYPE II 3-DEHYDROQUINATE HYDRATASE | | Authors: | Roszak, A.W, Krell, T, Hunter, I.S, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 1999-09-10 | | Release date: | 2000-09-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure and mechanism of the type II dehydroquinase from Streptomyces coelicolor.
Structure, 10, 2002
|
|
6LTN
 | | cryo-EM structure of C-terminal truncated human Pannexin1 | | Descriptor: | Pannexin-1 | | Authors: | Mou, L.Q, Ke, M, Xiao, Q.J, Wu, J.P, Deng, D. | | Deposit date: | 2020-01-23 | | Release date: | 2020-05-13 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for gating mechanism of Pannexin 1 channel.
Cell Res., 30, 2020
|
|
4Q57
 | | Crystal structure of the plectin 1a actin-binding domain/N-terminal domain of calmodulin complex | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Song, J.-G, Kostan, J, Grishkovskaya, I, Djinovic-Carugo, K. | | Deposit date: | 2014-04-16 | | Release date: | 2014-07-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the plectin 1a actin-binding domain/N-terminal domain of calmodulin complex
To be Published
|
|
6LUD
 | | Crystal Structure of EGFR(L858R/T790M/C797S) in complex with Osimertinib | | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Kawauchi, H, Fukami, T.A, Sato, S, Endo, M, Torizawa, T, Kashima, K, Chiba, T, Sakamoto, H. | | Deposit date: | 2020-01-27 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation.
Mol.Cancer Ther., 19, 2020
|
|
4QBT
 | |
5XDT
 | | Staphylococcus aureus FtsZ 12-316 complexed with TXA707 | | Descriptor: | 1-methylpyrrolidin-2-one, 2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide, CALCIUM ION, ... | | Authors: | Fujita, J, Maeda, Y, Mizohata, E, Inoue, T, Kaul, M, Parhi, A.K, LaVoie, E.J, Pilch, D.S, Matsumura, H. | | Deposit date: | 2017-03-30 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural Flexibility of an Inhibitor Overcomes Drug Resistance Mutations in Staphylococcus aureus FtsZ
ACS Chem. Biol., 12, 2017
|
|
5B7V
 | | Human FGFR1 kinase in complex with CH5183284 | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone | | Authors: | Fukami, T.A, Lukacs, C.M, Janson, C. | | Deposit date: | 2016-06-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The fibroblast growth factor receptor genetic status as a potential predictor of the sensitivity to CH5183284/Debio 1347, a novel selective FGFR inhibitor
Mol.Cancer Ther., 13, 2014
|
|
5XG5
 | | Crystal structure of Mitsuba-1 with bound NAcGal | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, MITSUBA-1 | | Authors: | Terada, D, Voet, A.R.D, Kamata, K, Zhang, K.Y.J, Tame, J.R.H. | | Deposit date: | 2017-04-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Computational design of a symmetrical beta-trefoil lectin with cancer cell binding activity.
Sci Rep, 7, 2017
|
|
2CF9
 | | Complex of recombinant human thrombin with an inhibitor | | Descriptor: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-02-17 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
|
|
6MQQ
 | | Citrobacter freundii F448A mutant tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from S-ethyl-L-cysteine | | Descriptor: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | | Authors: | Phillips, R.S. | | Deposit date: | 2018-10-10 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics
Acs Catalysis, 10, 2020
|
|
2CAU
 | | CANAVALIN FROM JACK BEAN | | Descriptor: | PROTEIN (CANAVALIN) | | Authors: | Ko, T.-P, Day, J, Macpherson, A. | | Deposit date: | 1998-11-20 | | Release date: | 1998-11-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The refined structure of canavalin from jack bean in two crystal forms at 2.1 and 2.0 A resolution.
Acta Crystallogr.,Sect.D, 56, 2000
|
|
5C9O
 | | Crystal structure of recombinant PLL lectin from Photorhabdus luminescens at 1.5 A resolution | | Descriptor: | GLYCEROL, PLL lectin | | Authors: | Kumar, A, Sykorova, P, Demo, G, Dobes, P, Hyrsl, P, Wimmerova, M. | | Deposit date: | 2015-06-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Novel Fucose-binding Lectin from Photorhabdus luminescens (PLL) with an Unusual Heptabladed beta-Propeller Tetrameric Structure.
J.Biol.Chem., 291, 2016
|
|
4Q93
 | |
3L3A
 | | Bace-1 with the aminopyridine Compound 32 | | Descriptor: | 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-12-16 | | Release date: | 2010-04-28 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.362 Å) | | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4D09
 | | PDE2a catalytic domain in complex with a brain penetrant inhibitor | | Descriptor: | CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ... | | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | | Deposit date: | 2014-04-24 | | Release date: | 2014-08-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
|
|
2YJW
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-24 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
|
|
