5VQY
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![BU of 5vqy by Molmil](/molmil-images/mine/5vqy) | Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1MV8
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![BU of 1mv8 by Molmil](/molmil-images/mine/1mv8) | 1.55 A crystal structure of a ternary complex of GDP-mannose dehydrogenase from Psuedomonas aeruginosa | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, GDP-mannose 6-dehydrogenase, ... | Authors: | Snook, C.F, Tipton, P.A, Beamer, L.J. | Deposit date: | 2002-09-24 | Release date: | 2003-05-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The crystal structure of GDP-mannose
dehydrogenase: A key enzyme in alginate
biosynthesis of P. aeruginosa Biochemistry, 42, 2003
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5WHR
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![BU of 5whr by Molmil](/molmil-images/mine/5whr) | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | Deposit date: | 2017-07-18 | Release date: | 2017-12-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate. J. Med. Chem., 60, 2017
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1MRW
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![BU of 1mrw by Molmil](/molmil-images/mine/1mrw) | Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577 | Descriptor: | (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide, POL polyprotein | Authors: | Vega, S, Kang, L.-W, Velazquez-Campoy, A, Kiso, Y, Amzel, L.M, Freire, E. | Deposit date: | 2002-09-18 | Release date: | 2003-11-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease. Proteins, 55, 2004
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5WKE
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![BU of 5wke by Molmil](/molmil-images/mine/5wke) | Crystal Structure of Human CD1b in Complex with PS | Descriptor: | (19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Shahine, A, Gras, S, Rossjohn, J. | Deposit date: | 2017-07-25 | Release date: | 2017-11-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A molecular basis of human T cell receptor autoreactivity toward self-phospholipids. Sci Immunol, 2, 2017
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5WKH
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![BU of 5wkh by Molmil](/molmil-images/mine/5wkh) | D30 TCR in complex with HLA-A*11:01-GTS3 | Descriptor: | Beta-2-microglobulin, D30 TCR beta chain, GTS3 peptide, ... | Authors: | Gras, S, Rossjohn, J. | Deposit date: | 2017-07-25 | Release date: | 2017-09-20 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Germline bias dictates cross-serotype reactivity in a common dengue-virus-specific CD8(+) T cell response. Nat. Immunol., 18, 2017
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5WKF
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![BU of 5wkf by Molmil](/molmil-images/mine/5wkf) | D30 TCR in complex with HLA-A*11:01-GTS1 | Descriptor: | Beta-2-microglobulin, D30 TCR beta chain, GTS1 peptide, ... | Authors: | Gras, S, Rossjohn, J. | Deposit date: | 2017-07-25 | Release date: | 2017-09-20 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Germline bias dictates cross-serotype reactivity in a common dengue-virus-specific CD8(+) T cell response. Nat. Immunol., 18, 2017
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1N46
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![BU of 1n46 by Molmil](/molmil-images/mine/1n46) | CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC | Descriptor: | Thyroid hormone receptor Beta-1, [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL | Authors: | Dow, R.L, Schneider, S.R, Paight, E.S, Hank, R.F, Chiang, P, Cornelius, P, Lee, E, Newsome, W.P, Swick, A.G, Spitzer, J, Hargrove, D.M, Patterson, T.A, Pandit, J, Chrunyk, B.A, LeMotte, P.K, Danley, D.E, Rosner, M.H, Ammirati, M.J, Simons, S.P, Schulte, G.K, Tate, B.F, DaSilva-Jardine, P. | Deposit date: | 2002-10-30 | Release date: | 2003-04-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Novel Series of 6-Azauracil-Based Thyroid Hormone Receptor Ligands:
Potent, TRbeta Subtype-Selective Thyromimetics Bioorg.Med.Chem.Lett., 13, 2003
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1N4G
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![BU of 1n4g by Molmil](/molmil-images/mine/1n4g) | Structure of CYP121, a Mycobacterial P450, in Complex with Iodopyrazole | Descriptor: | 4-IODOPYRAZOLE, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leys, D, Mowat, C.G, McLean, K.J, Richmond, A, Chapman, S.K, Walkinshaw, M.D, Munro, A.W, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2002-10-31 | Release date: | 2003-02-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Atomic structure of Mycobacterium tuberculosis CYP121 to 1.06 A reveals novel features of cytochrome P450. J.Biol.Chem., 278, 2003
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1MUU
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![BU of 1muu by Molmil](/molmil-images/mine/1muu) | 2.0 A crystal structure of GDP-mannose dehydrogenase | Descriptor: | GDP-mannose 6-dehydrogenase, GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER, ... | Authors: | Snook, C.F, Tipton, P.A, Beamer, L.J. | Deposit date: | 2002-09-24 | Release date: | 2003-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Crystal structure of GDP-mannose dehydrogenase: A key enzyme of alginate biosynthesis in P. aeruginosa Biochemistry, 42, 2003
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3DBL
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![BU of 3dbl by Molmil](/molmil-images/mine/3dbl) | |
7NEL
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![BU of 7nel by Molmil](/molmil-images/mine/7nel) | |
3DK8
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![BU of 3dk8 by Molmil](/molmil-images/mine/3dk8) | Catalytic cycle of human glutathione reductase near 1 A resolution | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE, GLYCEROL, ... | Authors: | Berkholz, D.S, Faber, H.R, Savvides, S.N, Karplus, P.A. | Deposit date: | 2008-06-24 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Catalytic cycle of human glutathione reductase near 1 A resolution. J.Mol.Biol., 382, 2008
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8C1D
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![BU of 8c1d by Molmil](/molmil-images/mine/8c1d) | Aurora A kinase in complex with TPX2-inhibitor 9 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.115 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1H
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![BU of 8c1h by Molmil](/molmil-images/mine/8c1h) | Aurora A kinase in complex with TPX2-inhibitor 8 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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5WJU
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![BU of 5wju by Molmil](/molmil-images/mine/5wju) | Cryo-EM structure of B. subtilis flagellar filaments A39V, N133H | Descriptor: | Flagellin | Authors: | Wang, F, Burrage, A.M, Kearns, D.B, Egelman, E.H. | Deposit date: | 2017-07-24 | Release date: | 2017-10-25 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | A structural model of flagellar filament switching across multiple bacterial species. Nat Commun, 8, 2017
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8C1M
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![BU of 8c1m by Molmil](/molmil-images/mine/8c1m) | Aurora A kinase in complex with TPX2-inhibitor 2 | Descriptor: | 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1E
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![BU of 8c1e by Molmil](/molmil-images/mine/8c1e) | Aurora A kinase in complex with TPX2-inhibitor 9 | Descriptor: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.798 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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4GKJ
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![BU of 4gkj by Molmil](/molmil-images/mine/4gkj) | Structure of the Thermus thermophilus 30S ribosomal subunit complexed with a human mitochondrial anticodon stem loop (ASL) of transfer RNA Methionine (TRNAMET) bound to an mRNA with an AUG-codon in the A-site and paromomycin. | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Cantara, W.A, Murphy IV, F.V, Spears, J.L, Demirci, H, Agris, P.F. | Deposit date: | 2012-08-11 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.298 Å) | Cite: | Expanded use of sense codons is regulated by modified cytidines in tRNA. Proc.Natl.Acad.Sci.USA, 110, 2013
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8C1I
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![BU of 8c1i by Molmil](/molmil-images/mine/8c1i) | Aurora A kinase in complex with TPX2-inhibitor 10 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1F
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![BU of 8c1f by Molmil](/molmil-images/mine/8c1f) | Aurora A kinase in complex with TPX2-inhibitor 6 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.924 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1K
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![BU of 8c1k by Molmil](/molmil-images/mine/8c1k) | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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3DD6
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![BU of 3dd6 by Molmil](/molmil-images/mine/3dd6) | Crystal structure of Rph, an exoribonuclease from Bacillus anthracis at 1.7 A resolution | Descriptor: | Ribonuclease PH, SULFATE ION | Authors: | Rawlings, A.E, Blagova, E.V, Levdikov, V.M, Fogg, M.J, Wilson, K.S, Wilkinson, A.J, Structural Proteomics in Europe 2 (SPINE-2) | Deposit date: | 2008-06-05 | Release date: | 2009-02-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | The structure of Rph, an exoribonuclease from Bacillus anthracis, at 1.7 A resolution. Acta Crystallogr.,Sect.F, 65, 2009
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8C1G
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![BU of 8c1g by Molmil](/molmil-images/mine/8c1g) | Aurora A kinase in complex with TPX2-inhibitor 7 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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4GKK
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![BU of 4gkk by Molmil](/molmil-images/mine/4gkk) | Structure of the Thermus thermophilus 30S ribosomal subunit complexed with a human mitochondrial anticodon stem loop (ASL) of transfer RNA Methionine (TRNAMET) bound to an mRNA with an AUA-codon in the A-site and paromomycin | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Cantara, W.A, Murphy IV, F.V, Spears, J.L, Demirci, H, Agris, P.F. | Deposit date: | 2012-08-11 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Expanded use of sense codons is regulated by modified cytidines in tRNA. Proc.Natl.Acad.Sci.USA, 110, 2013
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