7YC9
 
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
|
|
5XGE
 | | Crystal structure of the PAS-GGDEF-EAL domain of PA0861 from Pseudomonas aeruginosa in complex with cyclic di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Uncharacterized protein PA0861 | | Authors: | Liu, C, Liew, C.W, Sreekanth, R, Lescar, J. | | Deposit date: | 2017-04-13 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Insights into Biofilm Dispersal Regulation from the Crystal Structure of the PAS-GGDEF-EAL Region of RbdA from Pseudomonas aeruginosa.
J. Bacteriol., 200, 2018
|
|
5XGD
 | | Crystal structure of the PAS-GGDEF-EAL domain of PA0861 from Pseudomonas aeruginosa in complex with GTP | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Uncharacterized protein PA0861 | | Authors: | Liu, C, Liew, C.W, Sreekanth, R, Lescar, J. | | Deposit date: | 2017-04-13 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insights into Biofilm Dispersal Regulation from the Crystal Structure of the PAS-GGDEF-EAL Region of RbdA from Pseudomonas aeruginosa.
J. Bacteriol., 200, 2018
|
|
7FAV
 | | Crystal Structure of Rubella Protease | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-07-07 | | Release date: | 2022-07-13 | | Last modified: | 2022-09-14 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of the Rubella virus protease reveals a unique papain-like protease fold.
J.Biol.Chem., 298, 2022
|
|
6X8E
 | | Crystal structure of JAK2 with Compound 11 | | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
6X8G
 | | Crystal structure of TYK2 with Compound 22 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
6X8F
 | | Crystal structure of TYK2 with Compound 11 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
6LT8
 | | HSP90 in complex with KW-2478 | | Descriptor: | 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-21 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.593 Å) | | Cite: | Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478.
J.Struct.Biol., 213, 2021
|
|
6LR9
 | | HSP90 in complex with Debio0932 | | Descriptor: | 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-15 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90 N inhibitor Debio0932.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
8D4Z
 | | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Bell, J.A. | | Deposit date: | 2022-06-03 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action
To Be Published
|
|
6CN6
 | | RORC2 LBD complexed with compound 34 | | Descriptor: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | Authors: | Kauppi, B, Vajdos, F. | | Deposit date: | 2018-03-07 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
|
|
6CN5
 | |
5IX2
 | | Crystal structure of mouse Morc3 ATPase-CW cassette in complex with AMPPNP and unmodified H3 peptide | | Descriptor: | MAGNESIUM ION, MORC family CW-type zinc finger protein 3, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, S, Du, J, Patel, D.J. | | Deposit date: | 2016-03-23 | | Release date: | 2016-08-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mouse MORC3 is a GHKL ATPase that localizes to H3K4me3 marked chromatin
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
7ML7
 | |
5IX1
 | | Crystal structure of mouse Morc3 ATPase-CW cassette in complex with AMPPNP and H3K4me3 peptide | | Descriptor: | MAGNESIUM ION, MORC family CW-type zinc finger protein 3, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, S, Du, J, Patel, D.J. | | Deposit date: | 2016-03-23 | | Release date: | 2016-08-17 | | Last modified: | 2016-09-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mouse MORC3 is a GHKL ATPase that localizes to H3K4me3 marked chromatin
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
3LBF
 | | Crystal structure of Protein L-isoaspartyl methyltransferase from Escherichia coli | | Descriptor: | GLYCEROL, PHOSPHATE ION, Protein-L-isoaspartate O-methyltransferase, ... | | Authors: | Fang, P, Li, X, Wang, J, Niu, L, Teng, M. | | Deposit date: | 2010-01-08 | | Release date: | 2010-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the protein L-isoaspartyl methyltransferase from Escherichia coli
Cell Biochem.Biophys., 58, 2010
|
|
6DBK
 | | Tyk2 with compound 8 | | Descriptor: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
6DBM
 | | Tyk2 with compound 23 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
6DBN
 | | Jak1 with compound 23 | | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
6LTK
 | | HSP90 in complex with SNX-2112 | | Descriptor: | 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Complex Crystal Structure Determination and in vitro Anti-non-small Cell Lung Cancer Activity of Hsp90 N Inhibitor SNX-2112.
Front Cell Dev Biol, 9, 2021
|
|
6MNY
 | |
6VNS
 | | Crystal structure of TYK2 kinase with compound 13 | | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
|
|
6VNY
 | | Crystal structure of TYK2 kinase with compound 10 | | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
|
|
6VNX
 | | Crystal structure of TYK2 kinase with compound 19 | | Descriptor: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
|
|
6VNV
 | | Crystal structure of TYK2 kinase with compound 14 | | Descriptor: | (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
|
|
