2G24
| Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring BIOORG.MED.CHEM.LETT., 16, 2006
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3L19
| Crystal structure of calcium binding domain of CpCDPK3, cgd5_820 | Descriptor: | CALCIUM ION, Calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands, GLYCEROL, ... | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Walker, J.R, Sullivan, H, Lin, Y.-H, Mackenzie, F, Kozieradzki, I, Cossar, D, Schapira, M, Senisterra, G, Vedadi, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Bochkarev, A, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2009-12-11 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structure of calcium binding domain of CpCDPK3, cgd5_820 To be Published
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3KVW
| Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand | Descriptor: | (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Filippakopoulos, P, Myrianthopoulos, V, Kritsanida, M, Magiatis, P, Skaltsounis, A.L, Soundararajan, M, Krojer, T, Gileadi, O, Hapka, E, Fedorov, O, Berridge, G, Wang, J, Shrestha, L, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Mikros, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-11-30 | Release date: | 2010-01-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand To be Published
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2G20
| Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | Descriptor: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
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6ELP
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3KRR
| Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | Deposit date: | 2009-11-19 | Release date: | 2010-07-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805 Mol.Cancer Ther., 9, 2010
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2GBS
| NMR structure of Rpa0253 from Rhodopseudomonas palustris. Northeast structural genomics consortium target RpR3 | Descriptor: | Hypothetical protein Rpa0253 | Authors: | Ramelot, T.A, Cort, J.R, Conover, K, Chen, Y, Ma, L.C, Ciano, M, Xiao, R, Acton, T.B, Montelione, G.T, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-03-11 | Release date: | 2006-04-11 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structural genomics reveals EVE as a new ASCH/PUA-related domain. Proteins, 75, 2009
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6EL5
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-27 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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9EY5
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4MY6
| EnaH-EVH1 in complex with peptidomimetic low-molecular weight inhibitor Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-OH | Descriptor: | (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid, BROMIDE ION, Protein enabled homolog | Authors: | Barone, M, Roske, Y, Kuehne, R. | Deposit date: | 2013-09-27 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A modular toolkit to inhibit proline-rich motif-mediated protein-protein interactions. Proc.Natl.Acad.Sci.USA, 112, 2015
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9EY6
| Crystal structure of human tyrosinase-related protein 1 (TYRP1) | Descriptor: | 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, 5,6-dihydroxyindole-2-carboxylic acid oxidase, ... | Authors: | Ng, Y.M, Soler-Lopez, M. | Deposit date: | 2024-04-09 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.228 Å) | Cite: | Interactions of phenylalanine derivatives with human tyrosinase: lessons from experimental and theoretical studies. Chembiochem, 2024
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9EY7
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7OB2
| NMR structure of the antimicrobial RiLK1 peptide in SDS micelles | Descriptor: | RiLK1 | Authors: | Falcigno, L, D'Auria, G, Palmieri, G, Gogliettino, M, Agrillo, B. | Deposit date: | 2021-04-20 | Release date: | 2021-11-17 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Key Physicochemical Determinants in the Antimicrobial Peptide RiLK1 Promote Amphipathic Structures. Int J Mol Sci, 22, 2021
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9EY8
| Crystal structure of human tyrosinase-related protein 1 (TYRP1) in complex with (s)-amino-L-tyrosine | 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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ng, Y.M, Soler-Lopez, M. | Deposit date: | 2024-04-09 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Interactions of phenylalanine derivatives with human tyrosinase: lessons from experimental and theoretical studies. Chembiochem, 2024
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3TTJ
| Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg.Med.Chem.Lett., 22, 2012
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3BQJ
| VA387 polypeptide | Descriptor: | va387 polypeptide | Authors: | Bu, W, Mamedova, A, Tan, M, Jiang, J, Hegde, R. | Deposit date: | 2007-12-20 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for the receptor binding specificity of Norwalk virus. J.Virol., 82, 2008
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7OEX
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1MBI
| X-RAY CRYSTAL STRUCTURE OF THE FERRIC SPERM WHALE MYOGLOBIN: IMIDAZOLE COMPLEX AT 2.0 ANGSTROMS RESOLUTION | Descriptor: | IMIDAZOLE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lionetti, C, Guanziroli, M.G, Frigerio, F, Ascenzi, P, Bolognesi, M. | Deposit date: | 1990-06-25 | Release date: | 1991-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray crystal structure of the ferric sperm whale myoglobin: imidazole complex at 2.0 A resolution. J.Mol.Biol., 217, 1991
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7NTN
| The structure of RRM domain of human TRMT2A at 2 A resolution | Descriptor: | CHLORIDE ION, SODIUM ION, SULFATE ION, ... | Authors: | Davydova, E, Janowski, R, Witzenberger, M, Niessing, D. | Deposit date: | 2021-03-10 | Release date: | 2022-01-19 | Last modified: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.016 Å) | Cite: | Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death. Comput Struct Biotechnol J, 20, 2022
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7NTO
| The structure of RRM domain of human TRMT2A at 1.23 A resolution | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | Authors: | Witzenberger, M, Janowski, R, Davydova, E, Niessing, D. | Deposit date: | 2021-03-10 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death. Comput Struct Biotechnol J, 20, 2022
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7OH2
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7OFY
| Crystal structure of SQ binding protein from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro) | Descriptor: | 1,2-ETHANEDIOL, Sulfoquinovosyl binding protein, [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | Authors: | Jarva, M.A, Sharma, M, Goddard-Borger, E.D, Davies, G.J. | Deposit date: | 2021-05-05 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria. Proc.Natl.Acad.Sci.USA, 119, 2022
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7OFX
| Crystal structure of a GH31 family sulfoquinovosidase mutant D455N from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro) | Descriptor: | Alpha-glucosidase yihQ, [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | Authors: | Sharma, M, Davies, G.J. | Deposit date: | 2021-05-05 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria. Proc.Natl.Acad.Sci.USA, 119, 2022
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4N49
| Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1 Protein in complex with m7GpppG and SAM | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1, S-ADENOSYLMETHIONINE, ... | Authors: | Smietanski, M, Werener, M, Purta, E, Kaminska, K.H, Stepinski, J, Darzynkiewicz, E, Nowotny, M, Bujnicki, J.M. | Deposit date: | 2013-10-08 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural analysis of human 2'-O-ribose methyltransferases involved in mRNA cap structure formation. Nat Commun, 5, 2014
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4N4A
| Cystal structure of Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1 | Descriptor: | Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1 | Authors: | Smietanski, M, Werener, M, Purta, E, Kaminska, K.H, Stepinski, J, Darzynkiewicz, E, Nowotny, M, Bujnicki, J.M. | Deposit date: | 2013-10-08 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural analysis of human 2'-O-ribose methyltransferases involved in mRNA cap structure formation. Nat Commun, 5, 2014
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