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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1K76
 | | Solution Structure of the C-terminal Sem-5 SH3 Domain (Minimized Average Structure) | | Descriptor: | SEX MUSCLE ABNORMAL PROTEIN 5 | | Authors: | Ferreon, J, Volk, D, Luxon, B, Gorenstein, D, Hilser, V. | | Deposit date: | 2001-10-18 | | Release date: | 2003-05-20 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure, Dynamics and Thermodynamics of the Native State Ensemble
of Sem-5 C-Terminal SH3 Domain
Biochemistry, 42, 2003
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4UMO
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8V2F
 | | Crystal structure of IRAK4 kinase domain with compound 9 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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8V1O
 | | Crystal structure of IRAK4 kinase domain with compound 4 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-21 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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8V2L
 | | Crystal structure of IRAK4 kinase domain with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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1K8X
 | | Crystal Structure Of AlphaT183V Mutant Of Tryptophan Synthase From Salmonella Typhimurium | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE, ... | | Authors: | Kulik, V, Weyand, M, Siedel, R, Niks, D, Arac, D, Dunn, M.F, Schlichting, I. | | Deposit date: | 2001-10-26 | | Release date: | 2002-12-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | On the Role of AlphaThr183 in the Allosteric Regulation and Catalytic Mechanism of Tryptophan Synthase
J.Mol.Biol., 324, 2002
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1JUI
 | | CONCANAVALIN A-CARBOHYDRATE MIMICKING 10-MER PEPTIDE COMPLEX | | Descriptor: | 10-mer Peptide, CALCIUM ION, Concanavalin-Br, ... | | Authors: | Jain, D, Kaur, K.J, Salunke, D.M. | | Deposit date: | 2001-08-24 | | Release date: | 2002-08-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Plasticity in protein-peptide recognition: crystal structures of two different peptides bound to concanavalin A.
Biophys.J., 80, 2001
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4U3X
 | | Structure of a human VH antibody domain binding to the cleft of hen egg lysozyme | | Descriptor: | 1,2-ETHANEDIOL, Human VH domain antibody, Lysozyme C | | Authors: | Rouet, R, Langley, D.B, Christ, D. | | Deposit date: | 2014-07-23 | | Release date: | 2015-03-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fully Human VH Single Domains That Rival the Stability and Cleft Recognition of Camelid Antibodies
J.Biol.Chem., 290, 2015
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2021-02-05 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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1J9G
 | | Low Temperature (100K) Crystal Structure of Flavodoxin D. vulgaris S64C Mutant, monomer oxidised, at 2.4 Angstrom Resolution | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin | | Authors: | Artali, R, Bombieri, G, Meneghetti, F, Gilardi, G, Sadeghi, S.J, Cavazzini, D, Rossi, G.L. | | Deposit date: | 2001-05-25 | | Release date: | 2001-09-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Comparison of the refined crystal structures of wild-type (1.34 A) flavodoxin from Desulfovibrio vulgaris and the S35C mutant (1.44 A) at 100 K.
Acta Crystallogr.,Sect.D, 58, 2002
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5LOQ
 | | Structure of coproheme bound HemQ from Listeria monocytogenes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, Putative heme-dependent peroxidase lmo2113, ... | | Authors: | Puehringer, D, Mlynek, G, Hofbauer, S, Djinovic-Carugo, K, Obinger, C. | | Deposit date: | 2016-08-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Hydrogen peroxide-mediated conversion of coproheme to heme b by HemQ-lessons from the first crystal structure and kinetic studies.
FEBS J., 283, 2016
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6H82
 | | Cryo-EM structure of the archaeal extremophilic internal membrane containing Haloarcula hispanica icosahedral virus 2 (HHIV-2) at 3.78 Angstroms resolution. | | Descriptor: | GPS III, Uncharacterized protein, VP16 (vertex complex), ... | | Authors: | Abrescia, N.G, Santos-Perez, I, Charro, D. | | Deposit date: | 2018-08-01 | | Release date: | 2019-04-03 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Structural basis for assembly of vertical single beta-barrel viruses.
Nat Commun, 10, 2019
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1KFJ
 | | CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH L-SERINE | | Descriptor: | SODIUM ION, TRYPTOPHAN SYNTHASE ALPHA CHAIN, TRYPTOPHAN SYNTHASE BETA CHAIN, ... | | Authors: | Kulik, V, Weyand, M, Seidel, R, Niks, D, Arac, D, Dunn, M.F, Schlichting, I. | | Deposit date: | 2001-11-21 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | On the role of alphaThr183 in the allosteric regulation and catalytic mechanism of tryptophan synthase.
J.Mol.Biol., 324, 2002
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1KJ2
 | | Murine Alloreactive ScFv TCR-Peptide-MHC Class I Molecule Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Allogeneic H-2Kb MHC Class I Molecule, Beta-2 microglobulin, ... | | Authors: | Reiser, J.-B, Gregoire, C, Darnault, C, Mosser, T, Guimezanes, A, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Mazza, G, Malissen, B, Housset, D. | | Deposit date: | 2001-12-04 | | Release date: | 2002-03-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | A T cell receptor CDR3beta loop undergoes conformational changes of unprecedented magnitude upon binding to a peptide/MHC class I complex.
Immunity, 16, 2002
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1KN7
 | | Solution structure of the tandem inactivation domain (residues 1-75) of potassium channel RCK4 (Kv1.4) | | Descriptor: | VOLTAGE-GATED POTASSIUM CHANNEL PROTEIN KV1.4 | | Authors: | Wissmann, R, Bildl, W, Oliver, D, Beyermann, M, Kalbitzer, H.R, Bentrop, D, Fakler, B. | | Deposit date: | 2001-12-18 | | Release date: | 2003-05-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure and Function of the "Tandem Inactivation Domain" of the Neuronal A-type
Potassium Channel Kv1.4
J.Biol.Chem., 278, 2003
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5JMX
 | | Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 | | Descriptor: | (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J. | | Deposit date: | 2016-04-29 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
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1KFB
 | | CRYSTAL STRUCTURE OF ALPHAT183V MUTANT OF TRYPTOPHAN SYNTHASE FROM SALMONELLA TYPHIMURIUM WITH Indole Glycerol Phosphate | | Descriptor: | INDOLE-3-GLYCEROL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, TRYPTOPHAN SYNTHASE ALPHA CHAIN, ... | | Authors: | Kulik, V, Weyand, M, Siedel, R, Niks, D, Arac, D, Dunn, M.F, Schlichting, I. | | Deposit date: | 2001-11-20 | | Release date: | 2003-01-07 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | On the Role of alphaTHR183 in the Allosteric Regulation and Catalytic Mechanism of Tryptophan Synthase
J.Mol.Biol., 324, 2002
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8J03
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1KJ3
 | | Mhc Class I H-2Kb molecule complexed with pKB1 peptide | | Descriptor: | BETA-2 MICROGLOBULIN, H-2KB MHC CLASS I MOLECULE ALPHA CHAIN, NATURALLY PROCESSED OCTAPEPTIDE PKB1 | | Authors: | Reiser, J.-B, Gregoire, C, Darnault, C, Mosser, T, Guimezanes, A, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Mazza, G, Malissen, B, Housset, D. | | Deposit date: | 2001-12-04 | | Release date: | 2002-03-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A T cell receptor CDR3beta loop undergoes conformational changes of unprecedented magnitude upon binding to a peptide/MHC class I complex.
Immunity, 16, 2002
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5LWP
 | | Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists | | Descriptor: | 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F. | | Deposit date: | 2016-09-19 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 26, 2016
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1FDP
 | | PROENZYME OF HUMAN COMPLEMENT FACTOR D, RECOMBINANT PROFACTOR D | | Descriptor: | PROENZYME OF COMPLEMENT FACTOR D | | Authors: | Jing, H, Macon, K.J, Moore, D, Delucas, L.J, Volanakis, J.E, Narayana, S.V.L. | | Deposit date: | 1998-12-03 | | Release date: | 1999-12-03 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of profactor D activation: from a highly flexible zymogen to a novel self-inhibited serine protease, complement factor D.
Embo J., 18, 1999
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5LSW
 | | A CAF40-binding motif facilitates recruitment of the CCR4-NOT complex to mRNAs targeted by Drosophila Roquin | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell differentiation protein RCD1 homolog, LD12033p, ... | | Authors: | Sgromo, A, Raisch, T, Bawankar, P, Bhandari, D, Chen, Y, Kuzuoglu-Ozturk, D, Weichenrieder, O, Izaurralde, E. | | Deposit date: | 2016-09-05 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A CAF40-binding motif facilitates recruitment of the CCR4-NOT complex to mRNAs targeted by Drosophila Roquin.
Nat Commun, 8, 2017
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8UPS
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8UPW
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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