PDB: 13796 resultsInfo pagesStatus searchChemie searchBIRD

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4N0M	Crystal structure of human C53A DJ-1 in complex with Cu Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, Protein DJ-1 Authors: Cendron, L, Girotto, S, Bisaglia, M, Tessari, I, Mammi, S, Zanotti, G, Bubacco, L. Deposit date: 2013-10-02 Release date: 2014-03-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.95 Å) Cite: DJ-1 Is a Copper Chaperone Acting on SOD1 Activation. J.Biol.Chem., 289, 2014
4N26	Crystal structure of Protein Arginine Deiminase 2 (500 uM Ca2+) Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... Authors: Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. Deposit date: 2013-10-04 Release date: 2015-02-04 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.943 Å) Cite: Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design. Acs Chem.Biol., 10, 2015
4MQJ	Structure of Wild-type Fetal Human Hemoglobin HbF Descriptor: CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit gamma-2, ... Authors: Soman, J, Olson, J.S. Deposit date: 2013-09-16 Release date: 2013-10-02 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structure of Wild-type Fetal Human Hemoglobin HbF To be Published
4MO8	The crystal structure of the human carbonic anhydrase II in complex with N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide Descriptor: Carbonic anhydrase 2, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide, ZINC ION Authors: Alterio, V, De Simone, G. Deposit date: 2013-09-11 Release date: 2013-10-30 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Hypoxia-Targeting Carbonic Anhydrase IX Inhibitors by a New Series of Nitroimidazole-Sulfonamides/Sulfamides/Sulfamates. J.Med.Chem., 56, 2013
4MPF	Crystal structure of human glutathione transferase theta-2, complex with inorganic phosphate, GSH free, target EFI-507257 Descriptor: Glutathione S-transferase theta-2, L(+)-TARTARIC ACID, PHOSPHATE ION Authors: Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) Deposit date: 2013-09-12 Release date: 2013-09-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal Structure of Human Glutathione S-Transferase Theta-2 (Target Efi-507257) To be Published
4N1P	Structure of Cyclophilin A in complex with Picolinamide. Descriptor: Peptidyl-prolyl cis-trans isomerase A, pyridine-2-carboxamide Authors: Mcnae, I.W, Dornan, J, Walkinshaw, M.D. Deposit date: 2013-10-04 Release date: 2015-08-12 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Mapping the binding surface of Cyclophilin A. To be Published
4N2C	Crystal structure of Protein Arginine Deiminase 2 (F221/222A, 10 mM Ca2+) Descriptor: CALCIUM ION, Protein-arginine deiminase type-2 Authors: Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. Deposit date: 2013-10-04 Release date: 2015-02-04 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (3.022 Å) Cite: Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design. Acs Chem.Biol., 10, 2015
4N9D	Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) Descriptor: 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ... Authors: Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. Deposit date: 2013-10-20 Release date: 2014-02-19 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.701 Å) Cite: Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
4MTY	Structure at 1A resolution of a helical aromatic foldamer-protein complex. Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, GLYCEROL, ... Authors: Ogayone, T, Buratto, J, Langlois D'Estaintot, B, Stupfel, M, Granier, T, Gallois, B, Huc, Y. Deposit date: 2013-09-20 Release date: 2013-12-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1 Å) Cite: Structure of a complex formed by a protein and a helical aromatic oligoamide foldamer at 2.1 a resolution. Angew.Chem.Int.Ed.Engl., 53, 2014
4MVK	Crystal structure of an engineered lipocalin (Anticalin US7) in complex with the Alzheimer amyloid peptide fragment VFFAED Descriptor: Amyloid peptide fragment VFFAED, Neutrophil gelatinase-associated lipocalin Authors: Eichinger, A, Skerra, A. Deposit date: 2013-09-24 Release date: 2015-08-12 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.5 Å) Cite: High-affinity Anticalins with aggregation-blocking activity directed against the Alzheimer beta-amyloid peptide. Biochem.J., 473, 2016
4Q49	Room temperature neutron crystal structure of apo human carbonic anhydrase at pH 7.5 Descriptor: Carbonic anhydrase 2, ZINC ION Authors: Fisher, S.Z, McKenna, R. Deposit date: 2014-04-14 Release date: 2015-02-25 Last modified: 2023-09-20 Method: NEUTRON DIFFRACTION (1.8 Å) Cite: Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer. Proc.Natl.Acad.Sci.USA, 112, 2015
4Q06	Crystal structure of chimeric carbonic anhydrase IX with inhibitor Descriptor: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... Authors: Smirnov, A, Manakova, E, Grazulis, S. Deposit date: 2014-04-01 Release date: 2015-01-28 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
4Q6D	Crystal structure of human carbonic anhydrase isozyme II with 4-[(Z)-azepan-1-yldiazenyl]benzenesulfonamide Descriptor: 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... Authors: Smirnov, A, Manakova, E, Grazulis, S. Deposit date: 2014-04-22 Release date: 2014-11-26 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.12 Å) Cite: 4-Amino-substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases. Molecules, 19, 2014
4Q7V	Crystal structure of 1-hydroxy-5-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-5-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4Q83	Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4Q27	Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine Descriptor: 3-O-prop-2-yn-1-yl-beta-D-galactopyranose-(1-4)-prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside, Galectin-1, SULFATE ION Authors: Grimm, C, Bertleff-Zieschang, N. Deposit date: 2014-04-07 Release date: 2015-10-07 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine To be Published
4Q8X	Crystal structure of 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-28 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4QBX	Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A Descriptor: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Rechlin, C, Heine, A, Klebe, G. Deposit date: 2014-05-09 Release date: 2015-07-22 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (0.98 Å) Cite: Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation To be Published
4PVN	Neutron structure of human transthyretin (TTR) at room temperature to 2.3A resolution (monochromatic) Descriptor: Transthyretin Authors: Fisher, S.J, Blakeley, M.P, Haupt, M, Mason, S.A, Cooper, J.B, Mitchell, E.P, Forsyth, V.T. Deposit date: 2014-03-18 Release date: 2014-11-12 Last modified: 2024-03-20 Method: NEUTRON DIFFRACTION (2.3 Å), X-RAY DIFFRACTION Cite: Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein IUCrJ, 1, 2014
4QIA	Crystal structure of human insulin degrading enzyme (ide) in complex with inhibitor N-benzyl-N-(carboxymethyl)glycyl-L-histidine Descriptor: Insulin-degrading enzyme, N-benzyl-N-(carboxymethyl)glycyl-L-histidine, ZINC ION Authors: Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. Deposit date: 2014-05-30 Release date: 2015-05-13 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (3.202 Å) Cite: Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme. Eur.J.Med.Chem., 90, 2015
4PYW	1.92 angstrom crystal structure of A1AT:TTAI ternary complex Descriptor: ACE-THR-THR-ALA-ILE-NH2, Alpha-1-antitrypsin, GLYCEROL Authors: Nyon, M.P, Day, J, Gooptu, B. Deposit date: 2014-03-28 Release date: 2015-06-10 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.91 Å) Cite: An integrative approach combining ion mobility mass spectrometry, X-ray crystallography, and nuclear magnetic resonance spectroscopy to study the conformational dynamics of alpha 1 -antitrypsin upon ligand binding. Protein Sci., 24, 2015
4Q99	Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II Descriptor: 4-methyl-2-sulfanylphenol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-29 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4MJ6	Crystal Structure of HLA-A*1101 in complex with H7-22, an influenza A(H7N9) virus epitope Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, A-11 alpha chain, ... Authors: Liu, J, Tan, S, Zhao, M, Qi, J, Gao, G.F. Deposit date: 2013-09-03 Release date: 2014-10-08 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.57 Å) Cite: Cross-immunity Against Avian Influenza A(H7N9) Virus in the Healthy Population Is Affected by Antigenicity-Dependent Substitutions. J.Infect.Dis., 214, 2016
4MNT	Crystal structure of human DJ-1 in complex with Cu Descriptor: COPPER (II) ION, Protein DJ-1 Authors: Cendron, L, Girotto, S, Bisaglia, M, Tessari, I, Mammi, S, Zanotti, G, Bubacco, L. Deposit date: 2013-09-11 Release date: 2014-03-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.584 Å) Cite: DJ-1 Is a Copper Chaperone Acting on SOD1 Activation. J.Biol.Chem., 289, 2014
4MMX	Integrin AlphaVBeta3 ectodomain bound to the tenth domain of Fibronectin Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fibronectin, ... Authors: van Agthoven, J, Xiong, J, Arnaout, M.A. Deposit date: 2013-09-09 Release date: 2014-03-26 Last modified: 2025-03-26 Method: X-RAY DIFFRACTION (3.32 Å) Cite: Structural basis for pure antagonism of integrin alpha V beta 3 by a high-affinity form of fibronectin. Nat.Struct.Mol.Biol., 21, 2014

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