6DML
| A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DI9
| CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-23 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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6DNH
| Cryo-EM structure of human CPSF-160-WDR33-CPSF-30-PAS RNA complex at 3.4 A resolution | Descriptor: | Cleavage and polyadenylation specificity factor subunit 1, Cleavage and polyadenylation specificity factor subunit 4, RNA (5'-R(P*AP*AP*UP*AP*AP*AP*C)-3'), ... | Authors: | Sun, Y, Zhang, Y, Hamilton, K, Walz, T, Tong, L. | Deposit date: | 2018-06-06 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Molecular basis for the recognition of the human AAUAAA polyadenylation signal. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DIF
| Wild-type HIV-1 protease in complex with tipranavir | Descriptor: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | Deposit date: | 2018-05-23 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DPW
| Undecorated GTPgammaS microtubule | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zhang, R, Nogales, E. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Separating the effects of nucleotide and EB binding on microtubule structure. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DRK
| Structure of TRPM2 ion channel receptor by single particle electron cryo-microscopy, Apo state | Descriptor: | Transient receptor potential cation channel, subfamily M, member 2 | Authors: | Du, J, Lu, W, Huang, Y, Winkler, P, Sun, W. | Deposit date: | 2018-06-12 | Release date: | 2018-09-19 | Last modified: | 2018-10-10 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Architecture of the TRPM2 channel and its activation mechanism by ADP-ribose and calcium. Nature, 562, 2018
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6DLU
| Cryo-EM of the GMPPCP-bound human dynamin-1 polymer assembled on the membrane in the constricted state | Descriptor: | Dynamin-1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | Authors: | Kong, L, Wang, H, Fang, S, Canagarajah, B, Kehr, A.D, Rice, W.J, Hinshaw, J.E. | Deposit date: | 2018-06-02 | Release date: | 2018-08-01 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Cryo-EM of the dynamin polymer assembled on lipid membrane. Nature, 560, 2018
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6DV3
| Structure of the Salmonella SPI-1 type III secretion injectisome secretin InvG in the open gate state | Descriptor: | Protein InvG | Authors: | Hu, J, Worrall, L.J, Vuckovic, M, Atkinson, C.E, Strynadka, N.C.J. | Deposit date: | 2018-06-22 | Release date: | 2018-10-03 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Cryo-EM analysis of the T3S injectisome reveals the structure of the needle and open secretin. Nat Commun, 9, 2018
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6DMR
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6D6V
| CryoEM structure of Tetrahymena telomerase with telomeric DNA at 4.8 Angstrom resolution | Descriptor: | DNA (5'-D(P*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*G)-3'), RNA (159-MER), Telomerase associated protein p65, ... | Authors: | Jiang, J, Wang, Y, Susac, L, Chan, H, Basu, R, Zhou, Z.H, Feigon, J. | Deposit date: | 2018-04-22 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | Structure of Telomerase with Telomeric DNA. Cell, 173, 2018
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6D8N
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6D8V
| Methyl-accepting Chemotaxis protein X | Descriptor: | 1,1-DIMETHYL-PROLINIUM, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Probable chemoreceptor (Methyl-accepting chemotaxis) transmembrane protein | Authors: | Shrestha, M, Schubot, F.D. | Deposit date: | 2018-04-27 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the sensory domain of McpX fromSinorhizobium meliloti, the first known bacterial chemotactic sensor for quaternary ammonium compounds. Biochem. J., 475, 2018
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6D95
| Ternary RsAgo Complex with Guide RNA Paired and Target DNA containing A8-A8' Non-Canonical Pair | Descriptor: | DNA 24-Mer, MAGNESIUM ION, RNA (5'-R(P*UP*UP*AP*CP*UP*GP*CP*AP*CP*AP*GP*GP*UP*GP*AP*CP*GP*A)-3'), ... | Authors: | Liu, Y, Esyunina, D, Olovnikov, I, Teplova, M, Patel, D.J. | Deposit date: | 2018-04-27 | Release date: | 2018-08-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Accommodation of Helical Imperfections in Rhodobacter sphaeroides Argonaute Ternary Complexes with Guide RNA and Target DNA. Cell Rep, 24, 2018
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6DDA
| Nurr1 Covalently Modified by a Dopamine Metabolite | Descriptor: | 5-hydroxy-1,2-dihydro-6H-indol-6-one, BROMIDE ION, Nuclear receptor subfamily 4 group A member 2, ... | Authors: | Bruning, J.M, Wang, Y, Otrabella, F, Boxue, T, Liu, H, Bhattacharya, P, Guo, S, Holton, J.M, Fletterick, R.J, Jacobson, M.P, England, P.M. | Deposit date: | 2018-05-09 | Release date: | 2019-03-20 | Last modified: | 2019-11-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite. Cell Chem Biol, 26, 2019
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6DG4
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6DHU
| Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-21 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DIE
| Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | Descriptor: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-23 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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2HKC
| NMR Structure of the IQ-modified Dodecamer CTCGGC[IQ]GCCATC | Descriptor: | 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE, 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3', 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' | Authors: | Wang, F, DeMuro, N.E, Elmquist, C.E, Stover, J.S, Rizzo, C.J, Stone, M.P. | Deposit date: | 2006-07-03 | Release date: | 2006-10-03 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Base-displaced intercalated structure of the food mutagen 2-amino-3-methylimidazo[4,5-f]quinoline in the recognition sequence of the NarI restriction enzyme, a hotspot for -2 bp deletions. J.Am.Chem.Soc., 128, 2006
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6DG8
| Full-length 5-HT3A receptor in a serotonin-bound conformation- State 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-hydroxytryptamine receptor 3A, SEROTONIN, ... | Authors: | Basak, S, Chakrapani, S. | Deposit date: | 2018-05-17 | Release date: | 2018-11-07 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.89 Å) | Cite: | Cryo-EM reveals two distinct serotonin-bound conformations of full-length 5-HT3Areceptor. Nature, 563, 2018
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6DJF
| Crystal structure of Tdp1 catalytic domain in complex with compound XZ502 | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3,8-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DMA
| DHD15_closed | Descriptor: | DHD15_closed_A, DHD15_closed_B | Authors: | Bick, M.J, Chen, Z, Baker, D. | Deposit date: | 2018-06-04 | Release date: | 2018-12-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.363 Å) | Cite: | Programmable design of orthogonal protein heterodimers. Nature, 565, 2019
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6DJE
| Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound CDS010292 | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.705 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DMG
| A multiconformer ligand model of EK6 bound to ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DKV
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6DMJ
| A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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