2XFL
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![BU of 2xfl by Molmil](/molmil-images/mine/2xfl) | Induced-fit and allosteric effects upon polyene binding revealed by crystal structures of the Dynemicin thioesterase | Descriptor: | DYNE7 | Authors: | Liew, C.W, Sharff, A, Kotaka, M, Kong, R, Sun, H, Bricogne, G, Liang, Z, Lescar, J. | Deposit date: | 2010-05-26 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Induced-Fit Upon Ligand Binding Revealed by Crystal Structures of the Hot-Dog Fold Thioesterase in Dynemicin Biosynthesis. J.Mol.Biol., 404, 2010
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2XEM
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![BU of 2xem by Molmil](/molmil-images/mine/2xem) | Induced-fit and allosteric effects upon polyene binding revealed by crystal structures of the Dynemicin thioesterase | Descriptor: | (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one, DYNE7 | Authors: | Liew, C.W, Sharff, A, Kotaka, M, Kong, R, Bricogne, G, Liang, Z.X, Lescar, J. | Deposit date: | 2010-05-17 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Induced-Fit Upon Ligand Binding Revealed by Crystal Structures of the Hot-Dog Fold Thioesterase in Dynemicin Biosynthesis. J.Mol.Biol., 404, 2010
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3URP
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![BU of 3urp by Molmil](/molmil-images/mine/3urp) | Re-refinement of PDB entry 5RNT - ribonuclease T1 with guanosine-3',5'-diphosphate and phosphate ion bound | Descriptor: | GUANOSINE-3',5'-DIPHOSPHATE, Guanyl-specific ribonuclease T1, PHOSPHATE ION, ... | Authors: | Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. | Deposit date: | 2011-11-22 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
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4UMQ
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![BU of 4umq by Molmil](/molmil-images/mine/4umq) | Structure of MELK in complex with inhibitors | Descriptor: | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4UMP
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![BU of 4ump by Molmil](/molmil-images/mine/4ump) | Structure of MELK in complex with inhibitors | Descriptor: | 3-(isoquinolin-7-yl)prop-2-yn-1-ol, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4UMR
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![BU of 4umr by Molmil](/molmil-images/mine/4umr) | Structure of MELK in complex with inhibitors | Descriptor: | 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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3V56
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![BU of 3v56 by Molmil](/molmil-images/mine/3v56) | Re-refinement of PDB entry 1OSG - Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold - reveals an additonal copy of the peptide. | Descriptor: | BR3 derived peptive, SULFATE ION, Tumor necrosis factor ligand superfamily member 13B | Authors: | Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. | Deposit date: | 2011-12-16 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
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2UV6
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![BU of 2uv6 by Molmil](/molmil-images/mine/2uv6) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV4
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![BU of 2uv4 by Molmil](/molmil-images/mine/2uv4) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, PArra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV5
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![BU of 2uv5 by Molmil](/molmil-images/mine/2uv5) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV7
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![BU of 2uv7 by Molmil](/molmil-images/mine/2uv7) | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | Deposit date: | 2007-03-09 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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3RF3
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![BU of 3rf3 by Molmil](/molmil-images/mine/3rf3) | |
3S90
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![BU of 3s90 by Molmil](/molmil-images/mine/3s90) | Human vinculin head domain Vh1 (residues 1-252) in complex with murine talin (VBS33; residues 1512-1546) | Descriptor: | Talin-1, Vinculin | Authors: | Yogesha, S.D, Sharff, A, Bricogne, G, Izard, T. | Deposit date: | 2011-05-31 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Intermolecular versus intramolecular interactions of the vinculin binding site 33 of talin. Protein Sci., 20, 2011
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4D2W
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![BU of 4d2w by Molmil](/molmil-images/mine/4d2w) | Structure of MELK in complex with inhibitors | Descriptor: | 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4D2V
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![BU of 4d2v by Molmil](/molmil-images/mine/4d2v) | Structure of MELK in complex with inhibitors | Descriptor: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4D2T
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![BU of 4d2t by Molmil](/molmil-images/mine/4d2t) | Structure of MELK in complex with inhibitors | Descriptor: | 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4CTK
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![BU of 4ctk by Molmil](/molmil-images/mine/4ctk) | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT 2A4 | Descriptor: | DIMETHYL SULFOXIDE, POLYPROTEIN, S-ADENOSYLMETHIONINE, ... | Authors: | Barral, K, Bricogne, G, Sharff, A. | Deposit date: | 2014-03-14 | Release date: | 2014-04-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Assessment of Dengue Virus Helicase and Methyltransferase as Targets for Fragment-Based Drug Discovery. Antiviral Res., 106, 2014
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4CTJ
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![BU of 4ctj by Molmil](/molmil-images/mine/4ctj) | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT 3A9 | Descriptor: | 2,3-dihydro-1-benzofuran-5-carboxylic acid, NON-STRUCTURAL PROTEIN 5, S-ADENOSYLMETHIONINE, ... | Authors: | Barral, K, Bricogne, G, Sharff, A. | Deposit date: | 2014-03-14 | Release date: | 2014-04-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Assessment of Dengue Virus Helicase and Methyltransferase as Targets for Fragment-Based Drug Discovery. Antiviral Res., 106, 2014
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4D2P
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![BU of 4d2p by Molmil](/molmil-images/mine/4d2p) | Structure of MELK in complex with inhibitors | Descriptor: | 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-12 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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2XQY
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![BU of 2xqy by Molmil](/molmil-images/mine/2xqy) | CRYSTAL STRUCTURE OF PSEUDORABIES CORE FRAGMENT OF GLYCOPROTEIN H IN COMPLEX WITH FAB D6.3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A13-D6.3 MONOCLONAL ANTIBODY, ... | Authors: | Backovic, M, Dubois, R, Cockburn, J, Sharff, A, Vaney, M, Granzow, H, Klupp, B, Bricogne, G, Mettenleiter, T, Rey, F. | Deposit date: | 2010-09-08 | Release date: | 2010-12-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of a Core Fragment of Glycoprotein H from Pseudorabies Virus in Complex with Antibody. Proc.Natl.Acad.Sci.USA, 107, 2010
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4UMT
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![BU of 4umt by Molmil](/molmil-images/mine/4umt) | Structure of MELK in complex with inhibitors | Descriptor: | 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium, DIMETHYL SULFOXIDE, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-21 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase. Acs Med.Chem.Lett., 6, 2015
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4UMU
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![BU of 4umu by Molmil](/molmil-images/mine/4umu) | Structure of MELK in complex with inhibitors | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-21 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase. Acs Med.Chem.Lett., 6, 2015
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5EIF
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![BU of 5eif by Molmil](/molmil-images/mine/5eif) | |
5EHG
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![BU of 5ehg by Molmil](/molmil-images/mine/5ehg) | |
5EKX
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![BU of 5ekx by Molmil](/molmil-images/mine/5ekx) | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYLMETHIONINE AND FRAGMENT NB2E11 | Descriptor: | 4-chloro-5-methylbenzene-1,2-diamine, NS5 METHYLTRANSFERASE, S-ADENOSYLMETHIONINE | Authors: | Barral, K, Bricogne, G, Sharff, A. | Deposit date: | 2015-11-04 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. Eur.J.Med.Chem., 125, 2016
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