6VS3
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![BU of 6vs3 by Molmil](/molmil-images/mine/6vs3) | JAK2 JH1 in complex with BL2-057 | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-02-10 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VSN
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![BU of 6vsn by Molmil](/molmil-images/mine/6vsn) | JAK2 JH1 in complex with BL2-110 | Descriptor: | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-02-11 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6Q09
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6PTG
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6WJ6
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![BU of 6wj6 by Molmil](/molmil-images/mine/6wj6) | Cryo-EM structure of apo-Photosystem II from Synechocystis sp. PCC 6803 | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Gisriel, C.J. | Deposit date: | 2020-04-12 | Release date: | 2020-08-26 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.58 Å) | Cite: | Cryo-EM Structure of Monomeric Photosystem II from Synechocystis sp. PCC 6803 Lacking the Water-Oxidation Complex Joule, 2020
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6VWE
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4AFE
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![BU of 4afe by Molmil](/molmil-images/mine/4afe) | Nek2 bound to hybrid compound 21 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. | Deposit date: | 2012-01-19 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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4A4X
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![BU of 4a4x by Molmil](/molmil-images/mine/4a4x) | NEK2-EDE bound to CCT248662 | Descriptor: | 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2011-10-20 | Release date: | 2012-04-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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2IAY
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2ICH
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2IIZ
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2I40
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![BU of 2i40 by Molmil](/molmil-images/mine/2i40) | Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor | Descriptor: | 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE, Cell division protein kinase 2, Cyclin-A2 | Authors: | Shewchuk, L.M. | Deposit date: | 2006-08-21 | Release date: | 2006-10-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase Bioorg.Med.Chem.Lett., 16, 2006
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2H1T
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2HLE
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2GVK
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2HUJ
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2GVI
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2HAG
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6ECB
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2MF3
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![BU of 2mf3 by Molmil](/molmil-images/mine/2mf3) | SGTX-Sf1a | Descriptor: | U2-segestritoxin-Sf1a | Authors: | Mobli, M, Bende, N.S, King, G.F. | Deposit date: | 2013-10-04 | Release date: | 2014-10-15 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The insecticidal spider toxin SFI1 is a knottin peptide that blocks the pore of insect voltage-gated sodium channels via a large beta-hairpin loop. Febs J., 282, 2015
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2N7I
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6NLR
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![BU of 6nlr by Molmil](/molmil-images/mine/6nlr) | Crystal structure of the putative histidinol phosphatase hisK from Listeria monocytogenes with trinuclear metals determined by PIXE revealing sulphate ion in active site. Based on PIXE analysis and original date from 3DCP | Descriptor: | CALCIUM ION, COBALT (II) ION, FE (III) ION, ... | Authors: | Snell, E.H, Garman, E.F, Lowe, E.D. | Deposit date: | 2019-01-09 | Release date: | 2019-12-25 | Last modified: | 2020-01-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-Throughput PIXE as an Essential Quantitative Assay for Accurate Metalloprotein Structural Analysis: Development and Application. J.Am.Chem.Soc., 142, 2020
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6NUP
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6OE2
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6NDL
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![BU of 6ndl by Molmil](/molmil-images/mine/6ndl) | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with a sulfonamide inhibitor | Descriptor: | 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea, Biotin Protein Ligase, GLYCEROL | Authors: | Marshall, A.C, Polyak, S.W, Bruning, J.B, Lee, K. | Deposit date: | 2018-12-13 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Sulfonamide-Based Inhibitors of Biotin Protein Ligase as New Antibiotic Leads. Acs Chem.Biol., 14, 2019
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