3LU7
 
 | | Human serum albumin in complex with compound 2 | | Descriptor: | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid, PHOSPHATE ION, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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3HHA
 | | Crystal structure of cathepsin L in complex with AZ12878478 | | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | | Deposit date: | 2009-05-15 | | Release date: | 2009-06-23 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
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3HKF
 | | Murine unglycosylated IgG Fc fragment | | Descriptor: | CHLORIDE ION, Igh protein, MAGNESIUM ION | | Authors: | Feige, M.J, Nath, S, Catharino, S.R, Weinfurtner, D, Steinbacher, S, Buchner, J. | | Deposit date: | 2009-05-23 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the murine unglycosylated IgG1 Fc fragment
J.Mol.Biol., 391, 2009
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1JDW
 | | CRYSTAL STRUCTURE AND MECHANISM OF L-ARGININE: GLYCINE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED IN CREATINE BIOSYNTHESIS | | Descriptor: | BETA-MERCAPTOETHANOL, L-ARGININE:GLYCINE AMIDINOTRANSFERASE | | Authors: | Humm, A, Fritsche, E, Steinbacher, S, Huber, R. | | Deposit date: | 1997-01-22 | | Release date: | 1998-01-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure and mechanism of human L-arginine:glycine amidinotransferase: a mitochondrial enzyme involved in creatine biosynthesis.
EMBO J., 16, 1997
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6GL3
 | | Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 | | Descriptor: | (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | | Authors: | Lammens, A, Augustin, M, Steinbacher, S, Reuberson, J. | | Deposit date: | 2018-05-22 | | Release date: | 2018-08-15 | | Last modified: | 2018-08-22 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo.
J. Med. Chem., 61, 2018
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3LU8
 | | Human serum albumin in complex with compound 3 | | Descriptor: | N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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6AY2
 | | Structure of CathB with covalently linked Compound 28 | | Descriptor: | Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | | Authors: | Kiefer, J.R, Steinbacher, S. | | Deposit date: | 2017-09-07 | | Release date: | 2017-12-27 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
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1ECX
 | | NIFS-LIKE PROTEIN | | Descriptor: | AMINOTRANSFERASE, CYSTEINE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Kaiser, J.T, Clausen, T.C, Bourenkow, G.P, Bartunik, H.-D, Steinbacher, S, Huber, R. | | Deposit date: | 2000-01-26 | | Release date: | 2000-03-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of a NifS-like protein from Thermotoga maritima: implications for iron sulphur cluster assembly.
J.Mol.Biol., 297, 2000
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1EG5
 | | NIFS-LIKE PROTEIN | | Descriptor: | AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Kaiser, J.T, Clausen, T, Bourenkow, G.P, Bartunik, H.-D, Steinbacher, S, Huber, R. | | Deposit date: | 2000-02-13 | | Release date: | 2000-04-02 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a NifS-like protein from Thermotoga maritima: implications for iron sulphur cluster assembly.
J.Mol.Biol., 297, 2000
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4DMX
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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4DMY
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ... | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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3PLS
 | | RON in complex with ligand AMP-PNP | | Descriptor: | MAGNESIUM ION, Macrophage-stimulating protein receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Wang, J, Steinbacher, S, Augustin, M, Schreiner, P, Epstein, D, Mulvihill, M.J, Crew, A.P. | | Deposit date: | 2010-11-15 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | The Crystal Structure of a Constitutively Active Mutant RON Kinase Suggests an Intramolecular Autophosphorylation Hypothesis
Biochemistry, 49, 2010
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1KZ6
 | | Mutant enzyme W63Y/L119F Lumazine Synthase from S.pombe | | Descriptor: | 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KYY
 | | Lumazine Synthase from S.pombe bound to nitropyrimidinedione | | Descriptor: | 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE, 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KZ1
 | | Mutant enzyme W27G Lumazine Synthase from S.pombe | | Descriptor: | 6,7-Dimethyl-8-ribityllumazine Synthase | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KZ9
 | | Mutant Enzyme L119F Lumazine Synthase from S.pombe | | Descriptor: | 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KYX
 | | Lumazine Synthase from S.pombe bound to carboxyethyllumazine | | Descriptor: | 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID, 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KZ4
 | | Mutant enzyme W63Y Lumazine Synthase from S.pombe | | Descriptor: | 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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1KYV
 | | Lumazine Synthase from S.pombe bound to riboflavin | | Descriptor: | 6,7-Dimethyl-8-ribityllumazine Synthase, PHOSPHATE ION, RIBOFLAVIN | | Authors: | Gerhardt, S, Haase, I, Steinbacher, S, Kaiser, J.T, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The structural basis of riboflavin binding to Schizosaccharomyces pombe 6,7-dimethyl-8-ribityllumazine synthase.
J.Mol.Biol., 318, 2002
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8OMQ
 | | DNA-unbound MutSbeta-ATP complex (straight clamp form) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | DNA-unbound MutSbeta-ATP complex (straight clamp form)
To Be Published
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8OLX
 | | MutSbeta bound to (CAG)2 DNA (canonical form) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (25-MER), DNA mismatch repair protein Msh2, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-30 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | MutSbeta bound to (CAG)2 DNA (canonical form)
To Be Published
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8OMA
 | | MutSbeta bound to 61bp homoduplex DNA | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | MutSbeta bound to 61bp homoduplex DNA
To Be Published
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8OM9
 | | MutSbeta bound to (CAG)2 DNA (open form) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | Authors: | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | MutSbeta bound to (CAG)2 DNA (open form)
To Be Published
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