8SSR
| ZnFs 3-11 of CCCTC-binding factor (CTCF) Complexed with 35mer DNA 35-20 | Descriptor: | DNA (35-MER) Strand I, DNA (35-MER) Strand II, SODIUM ION, ... | Authors: | Horton, J.R, Yang, J, Cheng, X. | Deposit date: | 2023-05-08 | Release date: | 2023-08-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Structures of CTCF-DNA complexes including all 11 zinc fingers. Nucleic Acids Res., 51, 2023
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6UVY
| BACE-1 in complex with compound #18 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
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4RCK
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8A9P
| Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, BROMIDE ION, CHLORIDE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-06-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment To Be Published
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4QYF
| CHK1 kinase domain in complex with aminopyrazine compound 13 | Descriptor: | 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | Authors: | Appleton, B, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
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6I5L
| Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | Descriptor: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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4QYN
| The Crystal Structures of holo-wt human Cellular Retinol Binding protein II (hCRBPII) bound to Retinol | Descriptor: | ACETATE ION, RETINOL, Retinol-binding protein 2 | Authors: | Nossoni, Z, Assar, Z, Yapici, I, Nosrati, M, Wang, W, Berbasova, T, Vasileiou, C, Borhan, B, Geiger, H. | Deposit date: | 2014-07-24 | Release date: | 2014-12-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Structures of holo wild-type human cellular retinol-binding protein II (hCRBPII) bound to retinol and retinal. Acta Crystallogr.,Sect.D, 70, 2014
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8SO1
| Human CYP3A4 bound to three caffeine molecules | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2023-04-28 | Release date: | 2023-08-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
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7API
| THE S VARIANT OF HUMAN ALPHA1-ANTITRYPSIN, STRUCTURE AND IMPLICATIONS FOR FUNCTION AND METABOLISM | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA 1-ANTITRYPSIN, ... | Authors: | Loebermann, H, Tokuoka, R, Deisenhofer, J, Huber, R. | Deposit date: | 1988-09-08 | Release date: | 1990-10-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The S variant of human alpha 1-antitrypsin, structure and implications for function and metabolism. Protein Eng., 2, 1989
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4QYW
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8SPL
| Proteinase K Multiconformer Model at 343K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-05-03 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
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4QZT
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8SOV
| Proteinase K Multiconformer Model at 353K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-30 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.291 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
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8SOU
| Proteinase K Multiconformer Model at 363K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-30 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
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8SQV
| Proteinase K Multiconformer Model at 333K | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-05-04 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
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6I2A
| Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-05-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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7AHQ
| Cryo-EM structure of F-actin stabilized by trans-optoJASP-8 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Pospich, S, Raunser, S. | Deposit date: | 2020-09-25 | Release date: | 2021-01-27 | Last modified: | 2021-04-14 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM Resolves Molecular Recognition Of An Optojasp Photoswitch Bound To Actin Filaments In Both Switch States. Angew.Chem.Int.Ed.Engl., 60, 2021
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8SOG
| Proteinase K Multiconformer Model at 313K | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-28 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
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4R0F
| Structure of Lysozyme Dimer at 318K | Descriptor: | GLYCEROL, Lysozyme C | Authors: | Sharma, P, Ashish | Deposit date: | 2014-07-31 | Release date: | 2015-07-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.941 Å) | Cite: | Characterization of heat induced spherulites of lysozyme reveals new insight on amyloid initiation. Sci Rep, 6, 2016
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8AG1
| Crystal structure of a novel OX40 antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Novel OX40 antibody heavy chain, Novel OX40 antibody light chain, ... | Authors: | Gao, H, Zhou, A. | Deposit date: | 2022-07-19 | Release date: | 2023-07-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.303 Å) | Cite: | Structural Basis of a Novel Agonistic Anti-OX40 Antibody. Biomolecules, 12, 2022
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8SPP
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4RCF
| Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | Descriptor: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2014-09-15 | Release date: | 2014-12-24 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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6I3Z
| Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen | Descriptor: | Alpha-1-antitrypsin, Fab 2H2 heavy chain, Fab 2H2 light chain, ... | Authors: | Laffranchi, M, Elliston, E.L.K, Miranda, E, Perez, J, Jagger, A.M, Fra, A, Lomas, D.A, Irving, J.A. | Deposit date: | 2018-11-08 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Intrahepatic heteropolymerization of M and Z alpha-1-antitrypsin. JCI Insight, 5, 2020
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6IAY
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8SBD
| Cryo-EM structure of insulin amyloid-like fibril that is composed of two antiparallel protofilaments | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Wang, L.W, Hall, C, Uchikawa, E, Chen, D.L, Choi, E, Zhang, X.W, Bai, X.C. | Deposit date: | 2023-04-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis of insulin fibrillation. Sci Adv, 9, 2023
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