3UX0
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![BU of 3ux0 by Molmil](/molmil-images/mine/3ux0) | Crystal structure of human 14-3-3 sigma in complex with TASK-3 peptide and stabilizer Fusicoccin H | Descriptor: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-gulopyranoside, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Thiel, P, Bartel, M, Anders, C, Higuchi, Y, Schumacher, B, Kato, N, Ottmann, C. | Deposit date: | 2011-12-03 | Release date: | 2013-01-02 | Last modified: | 2013-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A semisynthetic fusicoccane stabilizes a protein-protein interaction and enhances the expression of k(+) channels at the cell surface. Chem.Biol., 20, 2013
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3V3R
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![BU of 3v3r by Molmil](/molmil-images/mine/3v3r) | Crystal Structure of GES-11 | Descriptor: | Extended spectrum class A beta-lactamase GES-11, IODIDE ION, SODIUM ION | Authors: | Delbruck, H, Hoffmann, K.M.V, Bebrone, C. | Deposit date: | 2011-12-14 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | Kinetic and crystallographic studies of extended-spectrum GES-11, GES-12, and GES-14 beta-lactamases. Antimicrob.Agents Chemother., 56, 2012
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3TNU
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![BU of 3tnu by Molmil](/molmil-images/mine/3tnu) | Heterocomplex of coil 2B domains of human intermediate filament proteins, keratin 5 (KRT5) and keratin 14 (KRT14) | Descriptor: | Keratin, type I cytoskeletal 14, type II cytoskeletal 5 | Authors: | Lee, C.H, Kim, M.S, Leahy, D.J, Coulombe, P.A. | Deposit date: | 2011-09-02 | Release date: | 2012-06-20 | Last modified: | 2012-08-01 | Method: | X-RAY DIFFRACTION (3.005 Å) | Cite: | Structural basis for heteromeric assembly and perinuclear organization of keratin filaments. Nat.Struct.Mol.Biol., 19, 2012
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6HKB
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![BU of 6hkb by Molmil](/molmil-images/mine/6hkb) | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3 | Descriptor: | (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol, 14-3-3 protein sigma, Estrogen receptor, ... | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | Deposit date: | 2018-09-06 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc., 141, 2019
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6HHP
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![BU of 6hhp by Molmil](/molmil-images/mine/6hhp) | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1 | Descriptor: | (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | Deposit date: | 2018-08-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc., 141, 2019
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6HKF
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![BU of 6hkf by Molmil](/molmil-images/mine/6hkf) | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 | Descriptor: | (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | Deposit date: | 2018-09-06 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc., 141, 2019
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5NIS
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![BU of 5nis by Molmil](/molmil-images/mine/5nis) | |
4H6O
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![BU of 4h6o by Molmil](/molmil-images/mine/4h6o) | Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole | Descriptor: | 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | Authors: | Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. | Deposit date: | 2012-09-19 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth. J.Med.Chem., 56, 2013
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1XR5
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![BU of 1xr5 by Molmil](/molmil-images/mine/1xr5) | Crystal Structure of the RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 14 | Descriptor: | Genome polyprotein, SAMARIUM (III) ION | Authors: | Love, R.A, Maegley, K.A, Yu, X, Ferre, R.A, Lingardo, L.K, Diehl, W, Parge, H.E, Dragovich, P.S, Fuhrman, S.A. | Deposit date: | 2004-10-13 | Release date: | 2004-10-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The Crystal Structure of the RNA-Dependent RNA Polymerase from Human Rhinovirus: A Dual-Function Target for Common Cold Antiviral Therapy Structure, 12, 2004
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6EZP
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![BU of 6ezp by Molmil](/molmil-images/mine/6ezp) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6EZX
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![BU of 6ezx by Molmil](/molmil-images/mine/6ezx) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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1IK5
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![BU of 1ik5 by Molmil](/molmil-images/mine/1ik5) | Crystal Structure of a 14mer RNA Containing Double UU Bulges in Two Crystal Forms: A Novel U*(AU) Intramolecular Base Triple | Descriptor: | 5'-R(*GP*GP*UP*AP*UP*UP*UP*CP*GP*GP*UP*AP*(CBR)P*C)-3', 5'-R(*GP*GP*UP*AP*UP*UP*UP*UP*GP*GP*UP*AP*(CBR)P*C)-3', MAGNESIUM ION | Authors: | Deng, J, Xiong, Y, Sudarsanakumar, C, Shi, K, Sundaralingam, M. | Deposit date: | 2001-05-02 | Release date: | 2001-11-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of two forms of a 14-mer RNA/DNA chimer duplex with double UU bulges: a novel intramolecular U*(A x U) base triple. RNA, 7, 2001
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3G1Q
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![BU of 3g1q by Molmil](/molmil-images/mine/3g1q) | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R, Park, H. | Deposit date: | 2009-01-30 | Release date: | 2009-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections. J.Biol.Chem., 285, 2010
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3HM1
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![BU of 3hm1 by Molmil](/molmil-images/mine/3hm1) | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one) | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Rajan, S.S, Kim, Y, Vanek, K, Liwanag, M, Joachimiak, A, Greene, G.L. | Deposit date: | 2009-05-28 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one) To be Published
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7MPH
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![BU of 7mph by Molmil](/molmil-images/mine/7mph) | GRB2 SH2 Domain with Compound 7 | Descriptor: | (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid, 1,2-ETHANEDIOL, Growth factor receptor-bound protein 2, ... | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-05-04 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain. Bioorg.Med.Chem.Lett., 51, 2021
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2AXT
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![BU of 2axt by Molmil](/molmil-images/mine/2axt) | Crystal Structure of Photosystem II from Thermosynechococcus elongatus | Descriptor: | (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Loll, B, Kern, J, Saenger, W, Zouni, A, Biesiadka, J. | Deposit date: | 2005-09-06 | Release date: | 2005-12-27 | Last modified: | 2017-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Towards complete cofactor arrangement in the 3.0 A resolution structure of photosystem II NATURE, 438, 2005
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6HNO
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![BU of 6hno by Molmil](/molmil-images/mine/6hno) | 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | Deposit date: | 2018-09-17 | Release date: | 2019-07-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14. J.Steroid Biochem.Mol.Biol., 189, 2019
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8A62
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![BU of 8a62 by Molmil](/molmil-images/mine/8a62) | Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3 | Descriptor: | (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-16 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8A65
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![BU of 8a65 by Molmil](/molmil-images/mine/8a65) | Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3 | Descriptor: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-16 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8A6F
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![BU of 8a6f by Molmil](/molmil-images/mine/8a6f) | Small molecule stabilizer (compound 8) for C-RAF and 14-3-3 | Descriptor: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-06-17 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8FDA
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![BU of 8fda by Molmil](/molmil-images/mine/8fda) | Human Cytochrome P450 17A1 in complex with steroidal isonitrile inhibitor | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase, [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium | Authors: | Richard, A.M, Scott, E.E. | Deposit date: | 2022-12-02 | Release date: | 2023-08-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective steroidogenic cytochrome P450 haem iron ligation by steroid-derived isonitriles. Commun Chem, 6, 2023
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4PMA
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![BU of 4pma by Molmil](/molmil-images/mine/4pma) | Crystal structure of CTX-M-14 S70G:S237A:R276A beta-lactamase at 1.39 Angstroms resolution | Descriptor: | Beta-lactamase CTX-M-14, SULFATE ION | Authors: | Cardenas, A.M, Adamski, C.J, Brown, N.G, Horton, L.B, Sankaran, B, Palzkill, T. | Deposit date: | 2014-05-20 | Release date: | 2014-12-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases. Biochemistry, 54, 2015
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4PM5
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![BU of 4pm5 by Molmil](/molmil-images/mine/4pm5) | Crystal structure of CTX-M-14 S70G beta-lactamase in complex with cefotaxime at 1.26 Angstroms resolution | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase CTX-M-14, SULFATE ION | Authors: | Adamski, C.J, Cardenas, A.M, Sankaran, B, Palzkill, T. | Deposit date: | 2014-05-20 | Release date: | 2014-12-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.261 Å) | Cite: | Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases. Biochemistry, 54, 2015
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8AFN
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![BU of 8afn by Molmil](/molmil-images/mine/8afn) | Small molecule stabilizer (compound 1) for ERalpha and 14-3-3 | Descriptor: | 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Estrogen receptor, ... | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | Deposit date: | 2022-07-18 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers. Acs Cent.Sci., 9, 2023
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8ADM
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![BU of 8adm by Molmil](/molmil-images/mine/8adm) | |