6SK9
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![BU of 6sk9 by Molmil](/molmil-images/mine/6sk9) | Nek2 bound to purine compound 51 | Descriptor: | 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase Nek2 | Authors: | Bayliss, R, Byrne, M.J, Mas-Droux, C. | Deposit date: | 2019-08-15 | Release date: | 2020-06-17 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem.J., 477, 2020
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7AZS
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![BU of 7azs by Molmil](/molmil-images/mine/7azs) | 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-569 | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G, Rak, A. | Deposit date: | 2020-11-17 | Release date: | 2022-06-08 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents. Cell, 186, 2023
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7AZO
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![BU of 7azo by Molmil](/molmil-images/mine/7azo) | 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-977 | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G. | Deposit date: | 2020-11-17 | Release date: | 2022-06-01 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents. Cell, 186, 2023
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6S73
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![BU of 6s73 by Molmil](/molmil-images/mine/6s73) | Crystal structure of Nek7 SRS mutant bound to compound 51 | Descriptor: | 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide, Serine/threonine-protein kinase Nek7 | Authors: | Nasir, N, Byrne, M.J, Bhatia, C, Bayliss, R. | Deposit date: | 2019-07-04 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem.J., 477, 2020
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6Q4B
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![BU of 6q4b by Molmil](/molmil-images/mine/6q4b) | CDK2 in complex with FragLite13 | Descriptor: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4J
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![BU of 6q4j by Molmil](/molmil-images/mine/6q4j) | CDK2 in complex with FragLite34 | Descriptor: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3C
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![BU of 6q3c by Molmil](/molmil-images/mine/6q3c) | CDK2 in complex with FragLite1 | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3B
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![BU of 6q3b by Molmil](/molmil-images/mine/6q3b) | CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q49
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![BU of 6q49 by Molmil](/molmil-images/mine/6q49) | CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4G
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![BU of 6q4g by Molmil](/molmil-images/mine/6q4g) | CDK2 in complex with FragLite37 | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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8E4A
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![BU of 8e4a by Molmil](/molmil-images/mine/8e4a) | Pseudomonas LpxC in complex with LPC-233 | Descriptor: | 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Najeeb, J, Zhou, P. | Deposit date: | 2022-08-17 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.034 Å) | Cite: | Preclinical safety and efficacy characterization of an LpxC inhibitor against Gram-negative pathogens. Sci Transl Med, 15, 2023
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6Q48
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![BU of 6q48 by Molmil](/molmil-images/mine/6q48) | CDK2 in complex with FragLite7 | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4H
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![BU of 6q4h by Molmil](/molmil-images/mine/6q4h) | CDK2 in complex with FragLite36 | Descriptor: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4A
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![BU of 6q4a by Molmil](/molmil-images/mine/6q4a) | CDK2 in complex with FragLite14 | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4I
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![BU of 6q4i by Molmil](/molmil-images/mine/6q4i) | CDK2 in complex with FragLite35 | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4C
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![BU of 6q4c by Molmil](/molmil-images/mine/6q4c) | CDK2 in complex with FragLite16 | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4F
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![BU of 6q4f by Molmil](/molmil-images/mine/6q4f) | CDK2 in complex with FragLite32 | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4E
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![BU of 6q4e by Molmil](/molmil-images/mine/6q4e) | CDK2 in complex with FragLite33 | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4K
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![BU of 6q4k by Molmil](/molmil-images/mine/6q4k) | CDK2 in complex with FragLite38 | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3F
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![BU of 6q3f by Molmil](/molmil-images/mine/6q3f) | CDK2 in complex with FragLite2 | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4D
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![BU of 6q4d by Molmil](/molmil-images/mine/6q4d) | CDK2 in complex with FragLite31 | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6CYR
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![BU of 6cyr by Molmil](/molmil-images/mine/6cyr) | |
6CYO
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![BU of 6cyo by Molmil](/molmil-images/mine/6cyo) | |
6R0X
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![BU of 6r0x by Molmil](/molmil-images/mine/6r0x) | The extracellular domain of G6b-B in complex with Fab fragment and DP12 heparin oligosaccharide. | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, Megakaryocyte and platelet inhibitory receptor G6b, antibody fab fragment heavy chain, ... | Authors: | Ogg, D.J, McMiken, H.J, Howard, T.D. | Deposit date: | 2019-03-13 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Heparan sulfates are critical regulators of the inhibitory megakaryocyte-platelet receptor G6b-B. Elife, 8, 2019
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6SGK
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![BU of 6sgk by Molmil](/molmil-images/mine/6sgk) | Nek2 kinase bound to inhibitor 102 | Descriptor: | 2-phenylazanyl-9~{H}-purine-6-carbonitrile, Serine/threonine-protein kinase Nek2 | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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