4LJO
 
 | | Structure of an active ligase (HOIP)/ubiquitin transfer complex | | Descriptor: | E3 ubiquitin-protein ligase RNF31, IMIDAZOLE, Polyubiquitin-C, ... | | Authors: | Rana, R.R, Stieglitz, B, Koliopoulos, M.G, Morris-Davies, A.C, Christodoulou, E, Howell, S, Brown, N.R, Rittinger, K. | | Deposit date: | 2013-07-05 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.564 Å) | | Cite: | Structural basis for ligase-specific conjugation of linear ubiquitin chains by HOIP.
Nature, 503, 2013
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4LJP
 | | Structure of an active ligase (HOIP-H889A)/ubiquitin transfer complex | | Descriptor: | E3 ubiquitin-protein ligase RNF31, Polyubiquitin-C, ZINC ION | | Authors: | Rana, R.R, Stieglitz, B, Koliopoulos, M.G, Morris-Davies, A.C, Christodoulou, E, Howell, S, Brown, N.R, Rittinger, K. | | Deposit date: | 2013-07-05 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for ligase-specific conjugation of linear ubiquitin chains by HOIP.
Nature, 503, 2013
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4LJQ
 | | Crystal structure of the catalytic core of E3 ligase HOIP | | Descriptor: | E3 ubiquitin-protein ligase RNF31, ZINC ION | | Authors: | Stieglitz, B, Rana, R.R, Koliopoulos, M.G, Morris-Davies, A.C, Christodoulou, E, Howell, S, Brown, N.R, Rittinger, K. | | Deposit date: | 2013-07-05 | | Release date: | 2013-10-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis for ligase-specific conjugation of linear ubiquitin chains by HOIP.
Nature, 503, 2013
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2AIO
 | | Metallo beta lactamase L1 from Stenotrophomonas maltophilia complexed with hydrolyzed moxalactam | | Descriptor: | (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Spencer, J, Read, J, Sessions, R.B, Howell, S, Blackburn, G.M, Gamblin, S.J. | | Deposit date: | 2005-07-30 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Antibiotic Recognition by Binuclear Metallo-beta-Lactamases Revealed by X-ray Crystallography
J.Am.Chem.Soc., 127, 2005
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1O9S
 | | Crystal structure of a ternary complex of the human histone methyltransferase SET7/9 | | Descriptor: | GENE FRAGMENT FOR HISTONE H3, HISTONE-LYSINE N-METHYLTRANSFERASE, H3 LYSINE-4 SPECIFIC, ... | | Authors: | Xiao, B, Jing, C, Wilson, J.R, Walker, P.A, Vasisht, N, Kelly, G, Howell, S, Taylor, I.A, Blackburn, G.M, Gamblin, S.J. | | Deposit date: | 2002-12-18 | | Release date: | 2003-02-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and Catalytic Mechanism of the Human Histone Methyltransferase Set7/9
Nature, 421, 2003
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9EZG
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((4-((2-aminoethyl)(ethyl)amino)-3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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6ZYF
 | | Notum_Ghrelin complex | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-07-31 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Notum deacylates octanoylated ghrelin.
Mol Metab, 49, 2021
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2OPU
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8P07
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-06-21 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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7PJR
 | | Notum_ARUK3000438 | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-24 | | Release date: | 2022-09-07 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7PK3
 | | Notum_ARUK3001185 | | Descriptor: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7PKV
 | | Notum_Inhibitor ARUK3000223 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7P30
 | | 3.0 A resolution structure of a DNA-loaded MCM double hexamer | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, DNA (53-MER), ... | | Authors: | Greiwe, J.F, Miller, T.C.R, Martino, F, Costa, A. | | Deposit date: | 2021-07-06 | | Release date: | 2022-02-02 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural mechanism for the selective phosphorylation of DNA-loaded MCM double hexamers by the Dbf4-dependent kinase.
Nat.Struct.Mol.Biol., 29, 2022
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7P5Z
 | | Structure of a DNA-loaded MCM double hexamer engaged with the Dbf4-dependent kinase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 7, ... | | Authors: | Greiwe, J.F, Miller, T.C.R, Martino, F, Costa, A. | | Deposit date: | 2021-07-15 | | Release date: | 2022-02-02 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural mechanism for the selective phosphorylation of DNA-loaded MCM double hexamers by the Dbf4-dependent kinase.
Nat.Struct.Mol.Biol., 29, 2022
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2JAV
 | | Human Kinase with pyrrole-indolinone ligand | | Descriptor: | 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | | Authors: | Pike, A.C.W, Rellos, P, Das, S, Fedorov, O, Papagrigoriou, E, Debreczeni, J.E, Turnbull, A.P, Gorrec, F, Bray, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Weigelt, J, von Delft, F, Knapp, S. | | Deposit date: | 2006-11-30 | | Release date: | 2006-12-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Regulation of the Human Nek2 Centrosomal Kinase
J.Biol.Chem., 282, 2007
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7ZHN
 | | Crystal structure of TTBK1 in complex with AMG28 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHQ
 | | Crystal structure of TTBK1 in complex with compound 10 (7-009) | | Descriptor: | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHO
 | | Crystal structure of TTBK1 in complex with compound 3 (7-001) | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHP
 | | Crystal structure of TTBK1 in complex with compound 9 (7-005) | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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8BGC
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with compound 2 (AA-CS-9-003) | | Descriptor: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2.
Acs Med.Chem.Lett., 14, 2023
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2KFU
 | | PknB-phosphorylated Rv1827 | | Descriptor: | Rv1827 pThr 22 | | Authors: | Smerdon, S.J, Nott, T.J, Kelly, G. | | Deposit date: | 2009-02-27 | | Release date: | 2009-06-16 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | An intramolecular switch regulates phosphoindependent FHA domain interactions in Mycobacterium tuberculosis.
Sci.Signal., 2, 2009
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