6BQP
 
 | | Crystal Structure of the Human CAMKK2B in complex with Crenolanib | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, de Souza, G.P, dos Reis, C.V, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of the Human CAMKK2B in complex with Crenolanib
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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6BRC
 | | Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1) | | Descriptor: | 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine, Calcium/calmodulin-dependent protein kinase kinase 2, SODIUM ION | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-30 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)
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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6BKU
 | | Crystal Structure of the Human CAMKK2B bound to GSK650394 | | Descriptor: | 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, FORMIC ACID | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-09 | | Release date: | 2017-11-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Human CAMKK2B bound to GSK650394
To Be Published
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6BQQ
 | | Crystal Structure of the Human CAMKK2B in complex with BI2526 | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, de Souza, G.P, dos Reis, C.V, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human CAMKK2B in complex with BI2526
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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6CD6
 | | Crystal Structure of the Human CAMKK1A in complex with GSK650394 | | Descriptor: | 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 1 | | Authors: | Santiago, A.S, Counago, R.M, Righetto, G.L, Ramos, P.Z, Silva, P.N.B, Drewry, D, Elkins, J.M, Massirer, K.B, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-08 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the Human CAMKK1A in complex with GSK650394
To be Published
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6CCF
 | | Crystal Structure of the Human CAMKK1A in complex with Hesperadin | | Descriptor: | 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 1, N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE, ... | | Authors: | Santiago, A.S, Counago, R.M, dos Reis, C.V, Ramos, P.Z, Silva, P.N.B, Drewry, D, Elkins, J.M, Massirer, K.B, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human CAMKK1A in complex with Hesperadin
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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6CNH
 | | Human PRPF4B in complex with Rebastinib | | Descriptor: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | | Authors: | Godoi, P.H.C, Santiago, A.S, Ramos, P.Z, Fala, A.M, Salmazo, A.P.T, Counago, R.M, Righetto, G.L, Silva, P.N.B, Gileadi, O, Guimaraes, C.R.W, Massirer, K.B, Arruda, P, Elkins, J.M, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-08 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the human PRPF4B in complex with Rebastinib
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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6CPY
 | | Structure of apo GRMZM2G135359 pseudokinase | | Descriptor: | GRMZM2G135359 pseudokinase | | Authors: | Aquino, B, Counago, R.M, Godoi, P.H.C, Massirer, K.B, Elkins, J.M, Arruda, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-14 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of apo GRMZM2G135359 pseudokinase
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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7LQD
 | | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-02-13 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.
J.Med.Chem., 65, 2022
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6VXU
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471 | | Descriptor: | (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F.H, Mascarello, A, Azevedo, H, Guimaraes, C.R, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-24 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471
To Be Published
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5O1N
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide bound | | Descriptor: | 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide, 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, ... | | Authors: | Kopec, J, Rembeza, E, Pena, I.A, Strain-Damerell, C, Goubin, S, Sethi, R, Velupillai, S, Talon, R, Collins, P, Krojer, T, McLaughlin, M, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, von Delft, F, Arruda, P, Yue, W.W. | | Deposit date: | 2017-05-18 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide bound
To Be Published
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6W3Z
 | | Crystal Structure of Brugia malayi Deoxyhypusine synthase (DHPS) | | Descriptor: | BMA-DHPS-1, isoform a, CHLORIDE ION, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Ramos, P.Z, Klippel, H.A, Silva, S.F, Zanelli, C.F, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-09 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major.
Plos Negl Trop Dis, 14, 2020
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5VT1
 | | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-05-15 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Molecules, 23, 2018
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5L78
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form) | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | | Authors: | Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W. | | Deposit date: | 2016-06-02 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form)
To Be Published
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5O1P
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase. | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | | Authors: | Kopec, J, Rembeza, E, Pena, I.A, Williams, E, Velupillai, S, Kupinska, K, Strain-Damerell, C, Goubin, S, Talon, R, Collins, P, Krojer, T, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, von Delft, F, Arruda, P, Yue, W.W. | | Deposit date: | 2017-05-18 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase.
To Be Published
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5O1O
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with proline bound. | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | | Authors: | Kopec, J, Rembeza, E, Pena, I.A, Mathea, S, Velupillai, S, Strain-Damerell, C, Goubin, S, Kupinska, K, Talon, R, Collins, P, Krojer, T, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, von Delft, F, Arruda, P, Yue, W.W. | | Deposit date: | 2017-05-18 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with proline bound.
To Be Published
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5UKF
 | | Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor | | Descriptor: | 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, Wells, C, Zuercher, W, Willson, T.M, Bountra, C, Edwards, A.M, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-22 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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5UVF
 | | Crystal Structure of the Human vaccinia-related kinase bound to BI-D1870 | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-20 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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