4E0K
| Crystal Structure of the amyloid-fibril forming peptide KDWSFY derived from human Beta 2 Microglobulin (58-63) | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Amyloidogenic peptide segment KDWSFY, SODIUM ION | Authors: | Zhao, M, Liu, C, Sawaya, M.R, Eisenberg, D. | Deposit date: | 2012-03-04 | Release date: | 2012-12-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Out-of-register beta-sheets suggest a pathway to toxic amyloid aggregates. Proc.Natl.Acad.Sci.USA, 109, 2012
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4E0O
| SVQIVYK segment from human Tau (305-311) displayed on 54-membered macrocycle scaffold (form III) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclic pseudo-peptide SVQIVYK(ORN)EF(HAO)(4BF)K(ORN), PHOSPHATE ION | Authors: | Zhao, M, Liu, C, Sawaya, M.R, Eisenberg, D. | Deposit date: | 2012-03-04 | Release date: | 2012-12-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Out-of-register beta-sheets suggest a pathway to toxic amyloid aggregates. Proc.Natl.Acad.Sci.USA, 109, 2012
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4DEW
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4DKN
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4DKV
| Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-10007 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | Deposit date: | 2012-02-04 | Release date: | 2013-03-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1847 Å) | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study. Antimicrob. Agents Chemother., 58, 2014
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4DKU
| Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | Deposit date: | 2012-02-04 | Release date: | 2013-03-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4902 Å) | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study. Antimicrob. Agents Chemother., 58, 2014
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4E3M
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4ERO
| Study on structure and function relationships in human Pirin with Cobalt ion | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, Pirin | Authors: | Liu, F, Rehmani, I, Fu, R, Esaka, S, Chen, L, Serrano, V, Liu, A. | Deposit date: | 2012-04-20 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Pirin is an iron-dependent redox regulator of NF-kappa B. Proc.Natl.Acad.Sci.USA, 110, 2013
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4EWS
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4EO1
| crystal structure of the TolA binding domain from the filamentous phage IKe | Descriptor: | Attachment protein G3P, MAGNESIUM ION | Authors: | Jakob, R.P, Geitner, A.J, Weininger, U, Balbach, J, Dobbek, H, Schmid, F.X. | Deposit date: | 2012-04-13 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and energetic basis of infection by the filamentous bacteriophage IKe. Mol.Microbiol., 84, 2012
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4F6H
| Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-b-lactamase active site | Descriptor: | Beta-lactamase, PHOSPHATE ION, SULFATE ION, ... | Authors: | Horton, L.B, Shanker, S, Sankaran, B, Mikulski, R, Brown, N.G, Phillips, K, Lykissa, E, Prasad, B.V.V, Palzkill, T.G. | Deposit date: | 2012-05-14 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-beta-lactamase active site Antimicrob.Agents Chemother., 56, 2012
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4F49
| 2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2012-05-10 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses. J.Virol., 86, 2012
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4F2A
| Crystal structure of cholestryl esters transfer protein in complex with inhibitors | Descriptor: | (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHLORIDE ION, ... | Authors: | Liu, S, Qiu, X. | Deposit date: | 2012-05-07 | Release date: | 2012-09-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Crystal structures of cholesteryl ester transfer protein in complex with inhibitors. J.Biol.Chem., 287, 2012
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4FCF
| K234R: apo structure of inhibitor resistant beta-lactamase | Descriptor: | 2-AMINOETHANESULFONIC ACID, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Rodkey, E.A, van den Akker, F. | Deposit date: | 2012-05-24 | Release date: | 2012-12-26 | Last modified: | 2013-10-02 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Design and exploration of novel boronic acid inhibitors reveals important interactions with a clavulanic acid-resistant sulfhydryl-variable (SHV) beta-lactamase. J.Med.Chem., 56, 2013
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4FEA
| Crystal structure of CASPASE-7 in Complex with allosteric inhibitor | Descriptor: | Caspase-7, chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | Authors: | Kabaleeswaran, V. | Deposit date: | 2012-05-29 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.79 Å) | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening. Mol.Cell, 47, 2012
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2FH5
| The Structure of the Mammalian SRP Receptor | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Signal recognition particle receptor alpha subunit, ... | Authors: | Schlenker, O, Wild, K, Sinning, I. | Deposit date: | 2005-12-23 | Release date: | 2006-01-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The structure of the mammalian signal recognition particle (SRP) receptor as prototype for the interaction of small GTPases with Longin domains. J.Biol.Chem., 281, 2006
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2A25
| Crystal structure of Siah1 SBD bound to the peptide EKPAAVVAPITTG from SIP | Descriptor: | Calcyclin-binding protein peptide, Ubiquitin ligase SIAH1, ZINC ION | Authors: | Santelli, E, Leone, M, Li, C, Fukushima, T, Preece, N.E, Olson, A.J, Ely, K.R, Reed, J.C, Pellecchia, M, Liddington, R.C, Matsuzawa, S. | Deposit date: | 2005-06-21 | Release date: | 2005-08-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Analysis of Siah1-Siah-interacting Protein Interactions and Insights into the Assembly of an E3 Ligase Multiprotein Complex J.Biol.Chem., 280, 2005
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4CAR
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-10-08 | Release date: | 2014-02-19 | Last modified: | 2014-03-12 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem., 57, 2014
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4BQO
| Structural insights into WcbI, a novel polysaccharide biosynthesis enzyme. Native protein without disulfide bond between COA and Cys14. | Descriptor: | BROMIDE ION, COENZYME A, DI(HYDROXYETHYL)ETHER, ... | Authors: | Vivoli, M, Ayres, E, Isupov, M.N, Harmer, N.J. | Deposit date: | 2013-05-31 | Release date: | 2013-11-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural Insights Into Wcbi, a Novel Polysaccharide-Biosynthesis Enzyme. Iucrj, 1, 2014
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4BP1
| Crystal Structure of Plasmodium Falciparum Spermidine Synthase in Complex with 5'-Methylthioadenosine and Putrescine | Descriptor: | 1,4-DIAMINOBUTANE, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Persson, L. | Deposit date: | 2013-05-23 | Release date: | 2014-06-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design Acta Crystallogr.,Sect.D, 71, 2015
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3PFV
| Crystal structure of Cbl-b TKB domain in complex with EGFR pY1069 peptide | Descriptor: | 1,2-ETHANEDIOL, 11-meric peptide from Epidermal growth factor receptor, CHLORIDE ION, ... | Authors: | Chaikuad, A, Guo, K, Cooper, C.D.O, Ayinampudi, V, Krojer, T, Muniz, J.R.C, Vollmar, M, Canning, P, Gileadi, O, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2010-10-29 | Release date: | 2010-12-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal structure of Cbl-b TKB domain in complex with EGFR pY1069 peptide To be Published
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4GJ3
| Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Ultsch, M.H. | Deposit date: | 2012-08-09 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem., 56, 2013
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3QI3
| Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691 | Descriptor: | 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Hou, J, Xu, J, Liu, M, Zhao, R, Lou, H, Ke, H. | Deposit date: | 2011-01-26 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic Acid, and role of the invariant glutamine. Plos One, 6, 2011
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4GA3
| Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1260 | Descriptor: | 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | Authors: | Liu, Y.-L, Zhang, Y, Oldfield, E. | Deposit date: | 2012-07-24 | Release date: | 2013-05-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Chemo-Immunotherapeutic Anti-Malarials Targeting Isoprenoid Biosynthesis. ACS MED.CHEM.LETT., 4, 2013
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2AK5
| beta PIX-SH3 complexed with a Cbl-b peptide | Descriptor: | 8-residue peptide from a signal transduction protein CBL-B, Rho guanine nucleotide exchange factor 7 | Authors: | Jozic, D, Cardenes, N, Deribe, Y.L, Moncalian, G, Hoeller, D, Groemping, Y, Dikic, I, Rittinger, K, Bravo, J. | Deposit date: | 2005-08-03 | Release date: | 2005-10-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Cbl promotes clustering of endocytic adaptor proteins. Nat.Struct.Mol.Biol., 12, 2005
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