5FGX
 
 | | Thaumatin solved by native sulphur SAD using synchrotron radiation | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Nass, K.J, Meinhart, A, Barends, T.R.M, Foucar, L, Gorel, A, Aquila, A, Botha, S, Doak, R.B, Koglin, J, Liang, M, Shoeman, R.L, Williams, G.J, Boutet, S, Schlichting, I. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.134 Å) | | Cite: | Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data.
Iucrj, 3, 2016
|
|
7AUD
 | |
7AUC
 | |
6U18
 | | Directed evolution of a biosensor selective for the macrolide antibiotic clarithromycin | | Descriptor: | CITRATE ANION, CLARITHROMYCIN, Erythromycin resistance repressor protein | | Authors: | Li, Y, Reed, M, Wright, H.T, Cropp, T.A, Williams, G. | | Deposit date: | 2019-08-15 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of Genetically Encoded Biosensors for Reporting the Methyltransferase-Dependent Biosynthesis of Semisynthetic Macrolide Antibiotics.
Acs Synth Biol, 2021
|
|
5NJ4
 | | From macrocrystals to microcrystals: a strategy for membrane protein serial crystallography | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Dods, R, Baath, P, Branden, G, Neutze, R. | | Deposit date: | 2017-03-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | From Macrocrystals to Microcrystals: A Strategy for Membrane Protein Serial Crystallography.
Structure, 25, 2017
|
|
7KQD
 | | Prefusion RSV F Bound to RV521 | | Descriptor: | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one, Fusion glycoprotein F0, SULFATE ION | | Authors: | McLellan, J.S. | | Deposit date: | 2020-11-14 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion.
J.Med.Chem., 64, 2021
|
|
8QM5
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid, Eukaryotic translation initiation factor 4E, TRIETHYLENE GLYCOL | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.889 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
8QM9
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | (2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.973 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
8QM6
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | (1~{R})-1-[4-(2-fluorophenyl)phenyl]ethanol, (1~{S})-1-[4-(2-fluorophenyl)phenyl]ethanol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
8QM7
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | (2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.191 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
8QM8
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | (2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.585 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
8QM4
 | | Potential drug binding sites for translation initiation factor eIF4E | | Descriptor: | 3-phenylphenol, DIMETHYL SULFOXIDE, Eukaryotic translation initiation factor 4E, ... | | Authors: | Cleasby, A. | | Deposit date: | 2023-09-21 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | Integrating fragment-based screening with targeted protein degradation and genetic rescue to explore eIF4E function.
Nat Commun, 15, 2024
|
|
2XAB
 | | Structure of HSP90 with an inhibitor bound | | Descriptor: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-03-30 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
|
|
4EZ5
 | | CDK6 (monomeric) in complex with inhibitor | | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | | Authors: | Chopra, R, Xu, M. | | Deposit date: | 2012-05-02 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
|
|
8CAA
 | | Crystal structure of TEAD4 in complex with YTP-13 | | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2023-01-24 | | Release date: | 2023-04-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
Chemmedchem, 18, 2023
|
|
8RZY
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S07
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0I
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.929 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S01
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0Q
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0K
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0H
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0S
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S04
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | N-(1H-indol-7-yl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
8S0P
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
|
|
