3TBW
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![BU of 3tbw by Molmil](/molmil-images/mine/3tbw) | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH THE LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (A2G, V3P, Y4S) | Descriptor: | Beta-2-microglobulin, GLYCOPROTEIN GPC, H-2 class I histocompatibility antigen, ... | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | Deposit date: | 2011-08-08 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition To be Published
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2YLQ
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![BU of 2ylq by Molmil](/molmil-images/mine/2ylq) | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | Descriptor: | 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID, ANDROGEN RECEPTOR, SULFATE ION, ... | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2011-06-04 | Release date: | 2011-07-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening. J.Med.Chem., 54, 2011
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2YHD
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![BU of 2yhd by Molmil](/molmil-images/mine/2yhd) | Human androgen receptor in complex with AF2 small molecule inhibitor | Descriptor: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol, ANDROGEN RECEPTOR, SULFATE ION, ... | Authors: | AxerioCilies, P, Lack, N.A, ShashiNayana, M.R, Chan, K.H, Yeung, A, LeBlanc, E, Guns, E, Rennie, P, Cherkasov, A. | Deposit date: | 2011-04-28 | Release date: | 2011-09-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitors of Androgen Receptor Activation Function-2 (Af2) Site Identified Through Virtual Screening. J.Med.Chem., 54, 2011
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2WYN
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![BU of 2wyn by Molmil](/molmil-images/mine/2wyn) | Structure of family 37 trehalase from Escherichia coli in complex with a casuarine-6-O-a-D-glucoside analogue | Descriptor: | (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL, CALCIUM ION, PERIPLASMIC TREHALASE, ... | Authors: | Gloster, T.M, Roberts, S.M, Davies, G.J, Cardona, F, Goti, A, Parmeggiani, C, Parenti, P, Fusi, P, Forcella, M, Cipolla, L. | Deposit date: | 2009-11-17 | Release date: | 2010-09-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Casuarine-6-O-alpha-D-glucoside and its analogues are tight binding inhibitors of insect and bacterial trehalases. Chem.Commun.(Camb.), 46, 2010
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3TBS
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![BU of 3tbs by Molmil](/molmil-images/mine/3tbs) | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX THE WITH LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (V3P,Y4A) | Descriptor: | Beta-2-microglobulin, GLYCEROL, GLYCOPROTEIN G1, ... | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | Deposit date: | 2011-08-08 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition To be Published
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2XN1
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![BU of 2xn1 by Molmil](/molmil-images/mine/2xn1) | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with TRIS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-GALACTOSIDASE, GLYCEROL | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | Deposit date: | 2010-07-30 | Release date: | 2011-08-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding. J.Mol.Biol., 412, 2011
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2XN2
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![BU of 2xn2 by Molmil](/molmil-images/mine/2xn2) | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with galactose | Descriptor: | ALPHA-GALACTOSIDASE, GLYCEROL, IMIDAZOLE, ... | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | Deposit date: | 2010-07-30 | Release date: | 2011-08-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding. J.Mol.Biol., 412, 2011
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2XN0
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![BU of 2xn0 by Molmil](/molmil-images/mine/2xn0) | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM, PtCl4 derivative | Descriptor: | ALPHA-GALACTOSIDASE, GLYCEROL, PLATINUM (II) ION | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | Deposit date: | 2010-07-30 | Release date: | 2011-08-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding. J.Mol.Biol., 412, 2011
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4JD9
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![BU of 4jd9 by Molmil](/molmil-images/mine/4jd9) | Contact pathway inhibitor from a sand fly | Descriptor: | 14.5 kDa salivary protein, SULFATE ION | Authors: | Andersen, J.F, Xu, X, Alvarenga, P. | Deposit date: | 2013-02-24 | Release date: | 2013-10-16 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Novel family of insect salivary inhibitors blocks contact pathway activation by binding to polyphosphate, heparin, and dextran sulfate. Arterioscler Thromb Vasc Biol, 33, 2013
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2C52
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![BU of 2c52 by Molmil](/molmil-images/mine/2c52) | Structural diversity in CBP p160 complexes | Descriptor: | CREB-BINDING PROTEIN, NUCLEAR RECEPTOR COACTIVATOR 1 | Authors: | Waters, L.C, Yue, B, Veverka, V, Renshaw, P.S, Bramham, J, Matsuda, S, Frenkiel, T, Kelly, G, Muskett, F.W, Carr, M.D, Heery, D.M. | Deposit date: | 2005-10-25 | Release date: | 2006-03-15 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural diversity in p160/CREB-binding protein coactivator complexes. J. Biol. Chem., 281, 2006
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2W7X
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![BU of 2w7x by Molmil](/molmil-images/mine/2w7x) | Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel Chk2 inhibitor PV1019 | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide, ... | Authors: | Jobson, A.G, Lountos, G.T, Lorenzi, P.L, Llamas, J, Connelly, J, Tropea, J.E, Onda, A, Kondapaka, S, Zhang, G, Caplen, N.J, Caredellina, J.H, Monks, A, Self, C, Waugh, D.S, Shoemaker, R.H, Pommier, Y. | Deposit date: | 2009-01-06 | Release date: | 2009-09-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Cellular Inhibition of Chk2 Kinase and Potentiation of Camptothecins and Radiation by the Novel Chk2 Inhibitor Pv1019. J.Pharmacol.Exp.Ther., 331, 2009
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3E64
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![BU of 3e64 by Molmil](/molmil-images/mine/3e64) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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5T4U
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![BU of 5t4u by Molmil](/molmil-images/mine/5t4u) | Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand | Descriptor: | 1-METHYLQUINOLIN-2(1H)-ONE, NITRATE ION, Peregrin | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-08-30 | Release date: | 2017-02-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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5T4V
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![BU of 5t4v by Molmil](/molmil-images/mine/5t4v) | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-08-30 | Release date: | 2017-02-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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3E62
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![BU of 3e62 by Molmil](/molmil-images/mine/3e62) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.922 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3E63
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![BU of 3e63 by Molmil](/molmil-images/mine/3e63) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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5QGS
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![BU of 5qgs by Molmil](/molmil-images/mine/5qgs) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH6
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![BU of 5qh6 by Molmil](/molmil-images/mine/5qh6) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGY
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![BU of 5qgy by Molmil](/molmil-images/mine/5qgy) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000158 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-phenylacetamide, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHE
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![BU of 5qhe by Molmil](/molmil-images/mine/5qhe) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350 | Descriptor: | 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGK
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![BU of 5qgk by Molmil](/molmil-images/mine/5qgk) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGU
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![BU of 5qgu by Molmil](/molmil-images/mine/5qgu) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a | Descriptor: | (4-tert-butylpiperidin-1-yl)(phenyl)methanone, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH7
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![BU of 5qh7 by Molmil](/molmil-images/mine/5qh7) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000194a | Descriptor: | 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGP
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![BU of 5qgp by Molmil](/molmil-images/mine/5qgp) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221 | Descriptor: | (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH2
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![BU of 5qh2 by Molmil](/molmil-images/mine/5qh2) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000188 | Descriptor: | 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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