1WCC
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![BU of 1wcc by Molmil](/molmil-images/mine/1wcc) | Screening for fragment binding by X-ray crystallography | Descriptor: | 2-AMINO-6-CHLOROPYRAZINE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Cleasby, A, O'Reilly, M, Hartshorn, M.J, Murray, C.W, Tickle, I.J, Jhoti, H, Frederickson, M. | Deposit date: | 2004-11-12 | Release date: | 2005-01-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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4O1D
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![BU of 4o1d by Molmil](/molmil-images/mine/4o1d) | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | Deposit date: | 2013-12-15 | Release date: | 2014-10-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.705 Å) | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
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5T1J
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![BU of 5t1j by Molmil](/molmil-images/mine/5t1j) | Crystal Structure of the Tbox DNA binding domain of the transcription factor T-bet | Descriptor: | DNA, T-box transcription factor TBX21 | Authors: | Liu, C.F, Brandt, G.S, Hoang, Q, Hwang, E.S, Naumova, N, Lazarevic, V, Dekker, J, Glimcher, L.H, Ringe, D, Petsko, G.A. | Deposit date: | 2016-08-19 | Release date: | 2016-10-26 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.947 Å) | Cite: | Crystal structure of the DNA binding domain of the transcription factor T-bet suggests simultaneous recognition of distant genome sites. Proc.Natl.Acad.Sci.USA, 113, 2016
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5THT
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![BU of 5tht by Molmil](/molmil-images/mine/5tht) | Crystal Structure of G303A HDAC8 in complex with M344 | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2016-09-30 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.407 Å) | Cite: | Structural and Functional Influence of the Glycine-Rich Loop G302GGGY on the Catalytic Tyrosine of Histone Deacetylase 8. Biochemistry, 55, 2016
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4HEO
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![BU of 4heo by Molmil](/molmil-images/mine/4heo) | |
4O15
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![BU of 4o15 by Molmil](/molmil-images/mine/4o15) | The crystal structure of a mutant NAMPT (S165F) in complex with GNE-618 | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | Deposit date: | 2013-12-15 | Release date: | 2014-10-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
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4O1C
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![BU of 4o1c by Molmil](/molmil-images/mine/4o1c) | The crystal structures of a mutant NAMPT H191R | Descriptor: | 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | Deposit date: | 2013-12-15 | Release date: | 2014-10-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
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5THS
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![BU of 5ths by Molmil](/molmil-images/mine/5ths) | Crystal Structure of G302A HDAC8 in complex with M344 | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2016-09-30 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Influence of the Glycine-Rich Loop G302GGGY on the Catalytic Tyrosine of Histone Deacetylase 8. Biochemistry, 55, 2016
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5THU
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![BU of 5thu by Molmil](/molmil-images/mine/5thu) | Crystal Structure of G304A HDAC8 in complex with M344 | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2016-09-30 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural and Functional Influence of the Glycine-Rich Loop G302GGGY on the Catalytic Tyrosine of Histone Deacetylase 8. Biochemistry, 55, 2016
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4EOL
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![BU of 4eol by Molmil](/molmil-images/mine/4eol) | Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor RO3306 | Descriptor: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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4EOQ
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![BU of 4eoq by Molmil](/molmil-images/mine/4eoq) | Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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5THV
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![BU of 5thv by Molmil](/molmil-images/mine/5thv) | Crystal Structure of G305A HDAC8 in complex with M344 | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2016-09-30 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.868 Å) | Cite: | Structural and Functional Influence of the Glycine-Rich Loop G302GGGY on the Catalytic Tyrosine of Histone Deacetylase 8. Biochemistry, 55, 2016
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4H10
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4MY2
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![BU of 4my2 by Molmil](/molmil-images/mine/4my2) | Crystal Structure of Norrin in fusion with Maltose Binding Protein | Descriptor: | Maltose-binding periplasmic protein, Norrin fusion protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Ke, J, Jurecky, C, Chen, C, Gu, X, Parker, N, Williams, B.O, Melcher, K, Xu, H.E. | Deposit date: | 2013-09-27 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and function of Norrin in assembly and activation of a Frizzled 4-Lrp5/6 complex. Genes Dev., 27, 2013
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4EON
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![BU of 4eon by Molmil](/molmil-images/mine/4eon) | Thr 160 phosphorylated CDK2 H84S, Q85M, Q131E - human cyclin A3 complex with the inhibitor RO3306 | Descriptor: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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4EOR
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![BU of 4eor by Molmil](/molmil-images/mine/4eor) | Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor NU6102 | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2, O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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4EOK
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![BU of 4eok by Molmil](/molmil-images/mine/4eok) | Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor NU6102 | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2, MONOTHIOGLYCEROL, ... | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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4EOS
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![BU of 4eos by Molmil](/molmil-images/mine/4eos) | Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor RO3306 | Descriptor: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | Deposit date: | 2012-04-14 | Release date: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem.Biol., 19, 2012
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4R9W
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![BU of 4r9w by Molmil](/molmil-images/mine/4r9w) | Crystal structure of platelet factor 4 complexed with fondaparinux | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, Platelet factor 4 | Authors: | Cai, Z, Zhu, Z, Liu, Q, Greene, M.I. | Deposit date: | 2014-09-08 | Release date: | 2015-12-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Atomic description of the immune complex involved in heparin-induced thrombocytopenia. Nat Commun, 6, 2015
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4R9Y
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![BU of 4r9y by Molmil](/molmil-images/mine/4r9y) | Crystal structure of KKOFab in complex with platelet factor 4 | Descriptor: | Platelet factor 4, Platelet factor 4 antibody KKO heavy chain, Platelet factor 4 antibody KKO light chain | Authors: | Cai, Z, Zhu, Z, Liu, Q, Greene, M.I. | Deposit date: | 2014-09-08 | Release date: | 2015-12-16 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (4.11 Å) | Cite: | Atomic description of the immune complex involved in heparin-induced thrombocytopenia. Nat Commun, 6, 2015
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3SFH
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![BU of 3sfh by Molmil](/molmil-images/mine/3sfh) | Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor | Descriptor: | (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one, ACETATE ION, Histone deacetylase 8, ... | Authors: | Stams, T, Vash, B. | Deposit date: | 2011-06-13 | Release date: | 2011-07-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors. Bioorg.Med.Chem., 19, 2011
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3SFF
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![BU of 3sff by Molmil](/molmil-images/mine/3sff) | Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor | Descriptor: | (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Stams, T, Vash, B. | Deposit date: | 2011-06-13 | Release date: | 2011-07-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors. Bioorg.Med.Chem., 19, 2011
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8BFC
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![BU of 8bfc by Molmil](/molmil-images/mine/8bfc) | Binary structure of 14-3-3s and RND3 phosphopeptide | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Somsen, B.A, Ottmann, C. | Deposit date: | 2022-10-24 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Reversible Dual-Covalent Molecular Locking of the 14-3-3/ERR gamma Protein-Protein Interaction as a Molecular Glue Drug Discovery Approach. J.Am.Chem.Soc., 145, 2023
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7NM3
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![BU of 7nm3 by Molmil](/molmil-images/mine/7nm3) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-135 | Descriptor: | 14-3-3 protein sigma, 4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-02-23 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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7NK5
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![BU of 7nk5 by Molmil](/molmil-images/mine/7nk5) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-124 | Descriptor: | 1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine, 14-3-3 protein sigma, CALCIUM ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2021-02-17 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
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