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
|
|
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: | 2024-04-10 | | 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
|
|
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
|
|
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: | 2024-04-10 | | 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
|
|
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: | 2024-04-10 | | 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
|
|
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: | 2024-04-10 | | 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
|
|
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
|
|
1OCO
 | |
1OCZ
 | |
1OCR
 | |
2GGQ
 | | complex of hypothetical glucose-1-phosphate thymidylyltransferase from sulfolobus tokodaii | | Descriptor: | 401aa long hypothetical glucose-1-phosphate thymidylyltransferase, IODIDE ION, THYMIDINE-5'-TRIPHOSPHATE | | Authors: | Rajakannan, V, Mizushima, T, Suzuki, A, Masui, R, Kuramitsu, S, Yamane, T. | | Deposit date: | 2006-03-24 | | Release date: | 2007-03-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | complex of hypothetical glucose-1-phosphate thymidylyltransferase from sulfolobus tokodaii
To be published
|
|
8X6R
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
|
|
2ROG
 | | Solution structure of Thermus thermophilus HB8 TTHA1718 protein in living E. coli cells | | Descriptor: | Heavy metal binding protein | | Authors: | Sakakibara, D, Sasaki, A, Ikeya, T, Hamatsu, J, Koyama, H, Mishima, M, Mikawa, T, Waelchli, M, Smith, B.O, Shirakawa, M, Guentert, P, Ito, Y. | | Deposit date: | 2008-03-21 | | Release date: | 2009-03-03 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Protein structure determination in living cells by in-cell NMR spectroscopy
Nature, 458, 2009
|
|
6DGV
 | |
2ROE
 | | Solution structure of thermus thermophilus HB8 TTHA1718 protein in vitro | | Descriptor: | Heavy metal binding protein | | Authors: | Sakakibara, D, Sasaki, A, Ikeya, T, Hamatsu, J, Koyama, H, Mishima, M, Mikawa, T, Waelchli, M, Smith, B.O, Shirakawa, M, Guentert, P, Ito, Y. | | Deposit date: | 2008-03-20 | | Release date: | 2009-03-03 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Protein structure determination in living cells by in-cell NMR spectroscopy
Nature, 458, 2009
|
|
8WSM
 | | NLRP3 NACHT domain in complex with compound 32 | | Descriptor: | 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Akai, S, Orita, T, Adachi, T. | | Deposit date: | 2023-10-17 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide.
Acs Med.Chem.Lett., 14, 2023
|
|
4TZC
 | | Crystal Structure of Murine Cereblon in Complex with Thalidomide | | Descriptor: | Protein cereblon, S-Thalidomide, SULFATE ION, ... | | Authors: | Chamberlain, P.P, Pagarigan, B, Delker, S, Leon, B. | | Deposit date: | 2014-07-10 | | Release date: | 2014-08-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural Basis for Responsiveness to Thalidomide-Analog Drugs Defined by the Crystal Structure of the Human Cereblon:DDB1:Lenalidomide Complex
to be published
|
|
4TZ4
 | | Crystal Structure of Human Cereblon in Complex with DDB1 and Lenalidomide | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Lenalidomide, ... | | Authors: | Chamberlain, P.P, Pagarigan, B, Delker, S, Leon, B, Riley, M. | | Deposit date: | 2014-07-09 | | Release date: | 2014-08-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structural Basis for Responsiveness to Thalidomide-Analog Drugs Defined by the Crystal Structure of the Human Cereblon:DDB1:Lenalidomide Complex
To Be Published
|
|
5B34
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5B35
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T, Suzuki, M. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5H2O
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 250 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
|
|
5H2L
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 5.25 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
|
|
5H2N
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 95.2 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
|
|
