4DHS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dhs by Molmil](/molmil-images/mine/4dhs) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
|
|
3TA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ta2 by Molmil](/molmil-images/mine/3ta2) | A. fulgidus GlnK3, MgATP/2-OG complex | Descriptor: | 2-OXOGLUTARIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Maier, S, Schleberger, P, Lue, W, Wacker, T, Pflueger, T, Litz, C, Andrade, S.L.A. | Deposit date: | 2011-08-03 | Release date: | 2011-10-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanism of disruption of the Amt-GlnK complex by P(II)-mediated sensing of 2-oxoglutarate. Plos One, 6, 2011
|
|
4DNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dny by Molmil](/molmil-images/mine/4dny) | |
4DT7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dt7 by Molmil](/molmil-images/mine/4dt7) | Crystal structure of thrombin bound to the activation domain QEDQVDPRLIDGKMTRRGDS of protein C | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | Authors: | Pozzi, N, Barranco-Medina, S, Chen, Z, Di Cera, E. | Deposit date: | 2012-02-20 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exposure of R169 controls protein C activation and autoactivation. Blood, 120, 2012
|
|
4FQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fqo by Molmil](/molmil-images/mine/4fqo) | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | Deposit date: | 2012-06-25 | Release date: | 2012-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B. ACS Med Chem Lett, 3, 2012
|
|
4DHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dhn by Molmil](/molmil-images/mine/4dhn) | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, GLYCEROL, ... | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | Deposit date: | 2012-01-30 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
|
|
4EGM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4egm by Molmil](/molmil-images/mine/4egm) | The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid | Descriptor: | 4-ethylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Zhou, W, Bell, S.G, Yang, W, Zhou, R.M, Tan, A.B.H, Wong, L.-L. | Deposit date: | 2012-03-31 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Investigation of the substrate range of CYP199A4: modification of the partition between hydroxylation and desaturation activities by substrate and protein engineering Chemistry, 18, 2012
|
|
4EWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ewd by Molmil](/molmil-images/mine/4ewd) | Study on structure and function relationships in human Pirin with Mn ion | Descriptor: | MANGANESE (II) ION, Pirin | Authors: | Liu, F, Rehmani, I, Chen, L, Fu, R, Serrano, V, Wilson, D.W, Liu, A. | Deposit date: | 2012-04-26 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Pirin is an iron-dependent redox regulator of NF-kappa B. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
4EDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4edz by Molmil](/molmil-images/mine/4edz) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-27 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4FQW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fqw by Molmil](/molmil-images/mine/4fqw) | Crystal Structure of AAAA+UDP+Gal at pH 5.0 with MPD as the cryoprotectant | Descriptor: | Histo-blood group ABO system transferase, TETRAETHYLENE GLYCOL, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Johal, A.R, Alfaro, J.A, Blackler, R.J, Schuman, B, Borisova, S.N, Evans, S.V. | Deposit date: | 2012-06-25 | Release date: | 2013-12-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | pH-induced conformational changes in human ABO(H) blood group glycosyltransferases confirm the importance of electrostatic interactions in the formation of the semi-closed state. Glycobiology, 24, 2014
|
|
4FRD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4frd by Molmil](/molmil-images/mine/4frd) | Crystal Structure of ABBA+UDP+Gal at pH 9.0 with MPD as the cryoprotectant | Descriptor: | Histo-blood group ABO system transferase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Johal, A.R, Alfaro, J.A, Blackler, R.J, Schuman, B, Borisova, S.N, Evans, S.V. | Deposit date: | 2012-06-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | pH-induced conformational changes in human ABO(H) blood group glycosyltransferases confirm the importance of electrostatic interactions in the formation of the semi-closed state. Glycobiology, 24, 2014
|
|
4BQJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bqj by Molmil](/molmil-images/mine/4bqj) | structure of HSP90 with an inhibitor bound | Descriptor: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | Deposit date: | 2013-05-30 | Release date: | 2013-10-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
|
|
4FRB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4frb by Molmil](/molmil-images/mine/4frb) | Crystal Structure of ABBA+UDP+Gal at pH 8.0 with MPD as the cryoprotectant | Descriptor: | Histo-blood group ABO system transferase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Johal, A.R, Alfaro, J.A, Blackler, R.J, Schuman, B, Borisova, S.N, Evans, S.V. | Deposit date: | 2012-06-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | pH-induced conformational changes in human ABO(H) blood group glycosyltransferases confirm the importance of electrostatic interactions in the formation of the semi-closed state. Glycobiology, 24, 2014
|
|
3T22
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3t22 by Molmil](/molmil-images/mine/3t22) | |
4FDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdx by Molmil](/molmil-images/mine/4fdx) | |
3Q0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q0r by Molmil](/molmil-images/mine/3q0r) | |
4ENQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4enq by Molmil](/molmil-images/mine/4enq) | Structure of E530D variant E. coli KatE | Descriptor: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Catalase HPII | Authors: | Loewen, P.C, Jha, V. | Deposit date: | 2012-04-13 | Release date: | 2012-05-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Influence of main channel structure on H(2)O(2) access to the heme cavity of catalase KatE of Escherichia coli. Arch.Biochem.Biophys., 526, 2012
|
|
4H98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h98 by Molmil](/molmil-images/mine/4h98) | Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018) | Descriptor: | 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Paulsen, J.L, Anderson, A.C. | Deposit date: | 2012-09-24 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species. Bioorg.Med.Chem.Lett., 23, 2013
|
|
6NKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nkz by Molmil](/molmil-images/mine/6nkz) | |
4EDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4edy by Molmil](/molmil-images/mine/4edy) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R. | Deposit date: | 2012-03-27 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4IFN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ifn by Molmil](/molmil-images/mine/4ifn) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2013-12-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Acta Crystallogr.,Sect.D
|
|
4CHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4chm by Molmil](/molmil-images/mine/4chm) | Structure of Inner Membrane Complex (IMC) Sub-compartment Protein 1 (ISP1) from Toxoplasma gondii | Descriptor: | IMC SUB-COMPARTMENT PROTEIN ISP1, SULFATE ION | Authors: | Tonkin, M.L, Beck, J.R, Bradley, P.J, Boulanger, M.J. | Deposit date: | 2013-12-03 | Release date: | 2014-04-09 | Last modified: | 2017-07-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Inner Membrane Complex Sub-Compartment Proteins Critical for Replication of the Apicomplexan Parasite Toxoplasma Gondii Adopt a Pleckstrin Homology Fold J.Biol.Chem., 289, 2014
|
|
4CM4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cm4 by Molmil](/molmil-images/mine/4cm4) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, GLYCEROL, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
|
|
4CWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cws by Molmil](/molmil-images/mine/4cws) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | Descriptor: | 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | Deposit date: | 2014-04-03 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
|
|
4IFJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ifj by Molmil](/molmil-images/mine/4ifj) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | Kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes To be Published
|
|