6CN5
 
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6CN6
 | | RORC2 LBD complexed with compound 34 | | Descriptor: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | Authors: | Kauppi, B, Vajdos, F. | | Deposit date: | 2018-03-07 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
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6WEB
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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6WEC
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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4V4W
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4V4V
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5D2A
 | | Bifunctional dendrimers | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin, ... | | Authors: | Michaud, G, Visini, R, Stocker, A, Darbre, T, Reymond, J.L. | | Deposit date: | 2015-08-05 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.134 Å) | | Cite: | Overcoming antibiotic resistance inPseudomonas aeruginosabiofilms using glycopeptide dendrimers.
Chem Sci, 7, 2016
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3CHQ
 | | Crystal structure of leukotriene a4 hydrolase in complex with N5-[4-(phenylmethoxy)phenyl]-L-glutamine | | Descriptor: | (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHR
 | | Crystal structure of leukotriene A4 hydrolase in complex with 4-amino-N-[4-(phenylmethoxy)phenyl]-butanamide | | Descriptor: | 4-amino-N-[4-(benzyloxy)phenyl]butanamide, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHS
 | | Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid | | Descriptor: | (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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4UEU
 | | Tyrosine kinase AS - a common ancestor of Src and Abl | | Descriptor: | PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, TYROSINE KINASE AS - A COMMON ANCESTOR OF SRC AND ABL | | Authors: | Kutter, S, Wilson, C, Agafonov, R.V, Hoemberger, M.S, Zorba, A, Halpin, J.C, Theobald, D.L, Kern, D. | | Deposit date: | 2014-12-18 | | Release date: | 2015-02-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Kinase Dynamics. Using Ancient Protein Kinases to Unravel a Modern Cancer Drug'S Mechanism.
Science, 347, 2015
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6GN0
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form | | Descriptor: | 14-3-3 protein beta/alpha, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-29 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GNN
 | | Exoenzyme T from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form bound to STO1101 | | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme T | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.79 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GN8
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 14-3-3 protein beta/alpha, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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8T55
 | | Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654 | | Descriptor: | 1,2-ETHANEDIOL, N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide, WD repeat-containing protein 91 | | Authors: | Ahmad, H, Zeng, H, Dong, A, Li, Y, Yen, H, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Santhakumar, V, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-12 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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4Y16
 | | Crystal structure of the mCD1d/NC-aGC/iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Nemcovic, M. | | Deposit date: | 2015-02-06 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Lipid and Carbohydrate Modifications of alpha-Galactosylceramide Differently Influence Mouse and Human Type I Natural Killer T Cell Activation.
J.Biol.Chem., 290, 2015
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6QBA
 | | Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with non-retinoid ligand A1120 and engineered binding scaffold | | Descriptor: | 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mlynek, G, Brey, C.U, Djinovic-Carugo, K, Puehringer, D. | | Deposit date: | 2018-12-20 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A conformation-specific ON-switch for controlling CAR T cells with an orally available drug.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1R1R
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4Y2D
 | | Crystal structure of the mCD1d/7DW8-5/iNKTCR ternary complex | | Descriptor: | 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Yu, E.D. | | Deposit date: | 2015-02-09 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
To Be Published
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4Y4K
 | | Crystal structure of the mCD1d/EF77/iNKTCR ternary complex | | Descriptor: | (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Birkholz, A.M. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
To Be Published
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4Y4F
 | | Crystal structure of the mCD1d/GCK127/iNKTCR ternary complex | | Descriptor: | (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Yu, E.D. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
To Be Published
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4Y4H
 | | Crystal structure of the mCD1d/GCK152/iNKTCR ternary complex | | Descriptor: | (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Yu, E.D. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
To Be Published
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3CHP
 | | Crystal structure of leukotriene a4 hydrolase in complex with (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid | | Descriptor: | (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid, ACETATE ION, IMIDAZOLE, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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7O7D
 | | Crystal structure of rsEGFP2 mutant V151A in the fluorescent on-state determined by synchrotron radiation at 100K | | Descriptor: | Green fluorescent protein | | Authors: | Woodhouse, J, Adam, V, Hadjidemetriou, K, Colletier, J.-P, Weik, M. | | Deposit date: | 2021-04-13 | | Release date: | 2022-07-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Rational Control of Off-State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement.
Chemphyschem, 23, 2022
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7O7E
 | | Crystal structure of rsEGFP2 mutant V151L in the fluorescent on-state determined by synchrotron radiation at 100K | | Descriptor: | Green fluorescent protein | | Authors: | Woodhouse, J, Adam, V, Hadjidemetriou, K, Colletier, J.-P, Weik, M. | | Deposit date: | 2021-04-13 | | Release date: | 2022-07-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Control of Off-State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement.
Chemphyschem, 23, 2022
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