5T4H
 
 | | Human DPP4 in complex with ligand 34n | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5SY9
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5T36
 | | Crystal structure of mPGES-1 bound to inhibitor | | Descriptor: | 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | Deposit date: | 2016-08-24 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5T08
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5T0E
 | | Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with LSTa | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | | Authors: | Wilson, I.A, Tzarum, N, Zhu, X. | | Deposit date: | 2016-08-15 | | Release date: | 2017-06-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors.
EMBO Mol Med, 9, 2017
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5T4E
 | | Human DPP4 in complex with ligand 19a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5SY6
 | | Atomic resolution structure of human DJ-1, DTT bound | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Protein deglycase DJ-1 | | Authors: | Wilson, M.A, Lin, J. | | Deposit date: | 2016-08-10 | | Release date: | 2016-12-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Short Carboxylic Acid-Carboxylate Hydrogen Bonds Can Have Fully Localized Protons.
Biochemistry, 56, 2017
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5T4F
 | | Human DPP4 in complex with ligand 34p | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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1X27
 | | Crystal Structure of Lck SH2-SH3 with SH2 binding site of p130Cas | | Descriptor: | CRK-associated substrate, Proto-oncogene tyrosine-protein kinase LCK, SODIUM ION | | Authors: | Nasertorabi, F, Tars, K, Becherer, K, Kodandapani, R, Liljas, L, Vuori, K, Ely, K.R. | | Deposit date: | 2005-04-20 | | Release date: | 2006-02-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular basis for regulation of Src by the docking protein p130Cas
J.MOL.RECOG., 19, 2006
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6AWC
 | | Structure of 30S ribosomal subunit and RNA polymerase complex in rotated state | | Descriptor: | 16S rRNA, 30S ribosomal protein S1, 30S ribosomal protein S10, ... | | Authors: | Demo, G, Rasouly, A, Vasilyev, N, Loveland, A.B, Diaz-Avalos, R, Grigorieff, N, Nudler, E, Korostelev, A.A. | | Deposit date: | 2017-09-05 | | Release date: | 2017-10-18 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (7.9 Å) | | Cite: | Structure of RNA polymerase bound to ribosomal 30S subunit.
Elife, 6, 2017
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2CVR
 | | NMR solution structure of sso7d mutant, K12L, 12 conformers | | Descriptor: | DNA-binding protein 7a | | Authors: | Arosio, I, Recca, T, Consonni, R, Alberti, E, Fusi, P, Zetta, L. | | Deposit date: | 2005-06-13 | | Release date: | 2006-08-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural Determinants Responsible for the Thermostability of Sso7d
and its Single Point Mutants
To be Published
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1SMH
 | | Protein kinase A variant complex with completely ordered N-terminal helix | | Descriptor: | (R,R)-2,3-BUTANEDIOL, N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-Dependent Protein Kinase, ... | | Authors: | Breitenlechner, C, Engh, R.A, Huber, R, Kinzel, V, Bossemeyer, D, Gassel, M. | | Deposit date: | 2004-03-09 | | Release date: | 2004-07-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | The Typically Disordered N-Terminus of PKA Can Fold as a Helix and Project the Myristoylation Site into Solution
Biochemistry, 43, 2004
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1WIP
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7M4T
 | | Menin bound to M-1121 | | Descriptor: | Menin, methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate, praseodymium triacetate | | Authors: | Stuckey, J. | | Deposit date: | 2021-03-22 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression.
J.Med.Chem., 64, 2021
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3KMW
 | | Crystal structure of the ILK/alpha-parvin core complex (MgATP) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Alpha-parvin, Integrin-linked kinase, ... | | Authors: | Fukuda, K, Qin, J. | | Deposit date: | 2009-11-11 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The pseudoactive site of ILK is essential for its binding to alpha-Parvin and localization to focal adhesions.
Mol.Cell, 36, 2009
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5BZY
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3BS5
 | | Crystal Structure of hCNK2-SAM/dHYP-SAM Complex | | Descriptor: | Connector enhancer of kinase suppressor of ras 2, Protein aveugle | | Authors: | Rajakulendran, T, Ceccarelli, D.F, Kurinov, I, Sicheri, F. | | Deposit date: | 2007-12-22 | | Release date: | 2008-02-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CNK and HYP form a discrete dimer by their SAM domains to mediate RAF kinase signaling.
Proc.Natl.Acad.Sci.USA, 105, 2008
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5FKJ
 | | Crystal structure of mouse acetylcholinesterase in complex with C-547, an alkyl ammonium derivative of 6-methyl uracil | | Descriptor: | 1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Nachon, F, Villard-Wandhammer, M, Petrov, K, Masson, P. | | Deposit date: | 2015-10-16 | | Release date: | 2016-03-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.133 Å) | | Cite: | Slow-Binding Inhibition of Acetylcholinesterase by a 6-Methyluracil Alkyl-Ammonium Derivative: Mechanism and Advantages for Myasthenia Gravis Treatment.
Biochem.J., 473, 2016
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7RBY
 | | Crystal structure of Nanobody nb112 and SARS-CoV-2 RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ilama-isolated nanobody NIH-CoV nb-112 specific to SARS-CoV-2 RBD, MAGNESIUM ION, ... | | Authors: | Chen, Y, Tolbert, W, Pazgier, M. | | Deposit date: | 2021-07-06 | | Release date: | 2022-03-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Nebulized delivery of a broadly neutralizing SARS-CoV-2 RBD-specific nanobody prevents clinical, virological, and pathological disease in a Syrian hamster model of COVID-19.
Mabs, 14
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5FYX
 | | Crystal structure of Drosophila NCS-1 bound to penothiazine FD16 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, FREQUENIN 2, ... | | Authors: | Martinez-Gonzalez, L, Chaves-Sanjuan, A, Infantes, L, Sanchez-Barrena, M.J. | | Deposit date: | 2016-03-10 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5G06
 | | Cryo-EM structure of yeast cytoplasmic exosome | | Descriptor: | EXOSOME COMPLEX COMPONENT CSL4, EXOSOME COMPLEX COMPONENT MTR3, EXOSOME COMPLEX COMPONENT RRP4, ... | | Authors: | Liu, J.J, Niu, C.Y, Wu, Y, Tan, D, Wang, Y, Ye, M.D, Liu, Y, Zhao, W.W, Zhou, K, Liu, Q.S, Dai, J.B, Yang, X.R, Dong, M.Q, Huang, N, Wang, H.W. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-15 | | Last modified: | 2017-08-02 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Cryoem Structure of Yeast Cytoplasmic Exosome Complex.
Cell Res., 26, 2016
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5CCI
 | | Structure of the Mg2+-bound synaptotagmin-1 SNARE complex (short unit cell form) | | Descriptor: | MAGNESIUM ION, Synaptosomal-associated protein 25, Synaptotagmin-1, ... | | Authors: | Zhou, Q, Zhao, M, Lyubimov, A.Y, Uervirojnangkoorn, M, Weis, W.I, Brunger, A.T. | | Deposit date: | 2015-07-02 | | Release date: | 2015-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Architecture of the synaptotagmin-SNARE machinery for neuronal exocytosis.
Nature, 525, 2015
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1WF7
 | | Solution structure of the PDZ domain of Enigma homologue protein | | Descriptor: | Enigma homologue protein | | Authors: | Qin, X, Tochio, N, Kigawa, T, Hayashi, F, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-05-26 | | Release date: | 2004-11-26 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the PDZ domain of Enigma homologue protein
To be published
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5M6U
 | | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | | Deposit date: | 2016-10-26 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
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7QYN
 | | Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-01-28 | | Release date: | 2022-04-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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