8V42
 
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to ACH000400 | | Descriptor: | (7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Counago, R.M, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Arruda, P. | | Deposit date: | 2023-11-28 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Dihydropteridinone Derivatives As Potent Inhibitors of the Understudied Human Kinases Vaccinia-Related Kinase 1 and Casein Kinase 1 delta / epsilon.
J.Med.Chem., 67, 2024
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7MLK
 | | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | | Deposit date: | 2021-04-28 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity
To Be Published
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6VZH
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 | | Descriptor: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F, Ferreira, M, Mascarello, A, Azevedo, H, Guimaraes, C, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-28 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311
To be Published
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6NCG
 | | Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor | | Descriptor: | 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide, SULFATE ION, Serine/threonine-protein kinase VRK2 | | Authors: | dos Reis, C.V, Chiodi, C.G, de Souza, G.P, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Counago, R.M, Massirer, K.B, Elkins, J.M, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-11 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor
To Be Published
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6NPN
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor | | Descriptor: | (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, dos Reis, C.V, Takarada, J.E, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-01-18 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor
To Be Published
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4COT
 | | The importance of the Abn2 calcium cluster in the endo-1,5- arabinanase activity from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EXTRACELLULAR ENDO-ALPHA-(1->5)-L-ARABINANASE 2, NICKEL (II) ION | | Authors: | McVey, C.E, Ferreira, M.J, Correia, B, Lahiri, S, deSanctis, D, Carrondo, M.A, Lindley, P.F, de Sa-Nogueira, I, Soares, C.M, Bento, I. | | Deposit date: | 2014-01-31 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Importance of the Abn2 Calcium Cluster in the Endo-1,5-Arabinanase Activity from Bacillus Subtilis.
J.Biol.Inorg.Chem., 19, 2014
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6BU6
 | | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor | | Descriptor: | 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol), CHLORIDE ION, GLYCEROL, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Santiago, A.S, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-08 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor
To Be Published
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6BP0
 | | Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-21 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor
To Be Published
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6BRU
 | | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Aquino, B, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-01 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor
To Be Published
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6CQH
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-15 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor
To Be Published
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6CSW
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor | | Descriptor: | (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Chiodi, C.G, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-21 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor
To Be Published
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6CMM
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-05 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor
To Be Published
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6DD4
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-09 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor
To Be Published
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6CNX
 | | Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-09 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Human Vaccinia-Related Kinase 1 (VRK1) bound to a N-propynyl-N-isopentil-dihydropteridine inhibitor
To Be Published
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6BTW
 | | Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor | | Descriptor: | 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-07 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor
To Be Published
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6CFM
 | | Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-15 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor
To Be Published
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