4QEV
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![BU of 4qev by Molmil](/molmil-images/mine/4qev) | Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-10-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science, 346, 2014
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4G45
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![BU of 4g45 by Molmil](/molmil-images/mine/4g45) | Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | Descriptor: | 2-methylquinolin-6-amine, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4FZJ
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![BU of 4fzj by Molmil](/molmil-images/mine/4fzj) | Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-06 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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5OJJ
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![BU of 5ojj by Molmil](/molmil-images/mine/5ojj) | Crystal structure of the Zn-bound ubiquitin-conjugating enzyme Ube2T | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Ubiquitin-conjugating enzyme E2 T, ... | Authors: | Morreale, F.E, Testa, A, Chaugule, V.K, Bortoluzzi, A, Ciulli, A, Walden, H. | Deposit date: | 2017-07-21 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements. J. Med. Chem., 60, 2017
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4G5F
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![BU of 4g5f by Molmil](/molmil-images/mine/4g5f) | Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-17 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4EF6
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![BU of 4ef6 by Molmil](/molmil-images/mine/4ef6) | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | Deposit date: | 2012-03-29 | Release date: | 2013-03-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4G47
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![BU of 4g47 by Molmil](/molmil-images/mine/4g47) | Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)phenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G44
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![BU of 4g44 by Molmil](/molmil-images/mine/4g44) | Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline | Descriptor: | 3-(1H-1,2,4-triazol-1-ylmethyl)aniline, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G46
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![BU of 4g46 by Molmil](/molmil-images/mine/4g46) | Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G48
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![BU of 4g48 by Molmil](/molmil-images/mine/4g48) | Structure of CYP121 in complex with 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol | Descriptor: | 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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6FMI
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![BU of 6fmi by Molmil](/molmil-images/mine/6fmi) | pVHL:EloB:EloC in complex with N-((S)-1-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamothioyl) pyrrolidin-1-yl)-1-oxopropan-2-yl)acetamide (ligand 2) | Descriptor: | Elongin-B, Elongin-C, von Hippel-Lindau disease tumor suppressor, ... | Authors: | Soares, P, Lucas, X, Ciulli, A. | Deposit date: | 2018-01-31 | Release date: | 2018-04-11 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands. Bioorg. Med. Chem., 26, 2018
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5O3G
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![BU of 5o3g by Molmil](/molmil-images/mine/5o3g) | Human Brd2(BD2) mutant in complex with AL-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide, Bromodomain-containing protein 2 | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3H
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![BU of 5o3h by Molmil](/molmil-images/mine/5o3h) | Human Brd2(BD2) mutant in complex with 9-ME-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3A
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![BU of 5o3a by Molmil](/molmil-images/mine/5o3a) | Human Brd2(BD2) mutant in complex with ET | Descriptor: | Bromodomain-containing protein 2, methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3E
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![BU of 5o3e by Molmil](/molmil-images/mine/5o3e) | Human Brd2(BD2) mutant in complex with Me-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O39
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![BU of 5o39 by Molmil](/molmil-images/mine/5o39) | Human Brd2(BD2) mutant in complex with ME | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3F
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![BU of 5o3f by Molmil](/molmil-images/mine/5o3f) | Human Brd2(BD2) mutant in complex with ET-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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6GMR
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![BU of 6gmr by Molmil](/molmil-images/mine/6gmr) | pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | Descriptor: | (4-pyrrol-1-ylphenyl)methanol, Elongin-B, Elongin-C, ... | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | Deposit date: | 2018-05-28 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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5O38
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![BU of 5o38 by Molmil](/molmil-images/mine/5o38) | Human Brd2(BD2) mutant in free form | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3C
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![BU of 5o3c by Molmil](/molmil-images/mine/5o3c) | Human Brd2(BD2) mutant in complex with 9-Me | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3I
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![BU of 5o3i by Molmil](/molmil-images/mine/5o3i) | Human Brd2(BD2) mutant in complex with AL-tBu | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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6GMN
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![BU of 6gmn by Molmil](/molmil-images/mine/6gmn) | pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate | Descriptor: | ACETATE ION, Elongin-B, Elongin-C, ... | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | Deposit date: | 2018-05-27 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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6I5N
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![BU of 6i5n by Molmil](/molmil-images/mine/6i5n) | Crystal structure of SOCS2:Elongin C:Elongin B in complex with growth hormone receptor peptide | Descriptor: | COBALT (II) ION, Elongin-B, Elongin-C, ... | Authors: | Kung, W.W, Ramachandran, S, Makukhin, N, Bruno, E, Ciulli, A. | Deposit date: | 2018-11-14 | Release date: | 2019-05-29 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural insights into substrate recognition by the SOCS2 E3 ubiquitin ligase. Nat Commun, 10, 2019
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5O3B
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![BU of 5o3b by Molmil](/molmil-images/mine/5o3b) | Human Brd2(BD2) mutant in complex with AL | Descriptor: | Bromodomain-containing protein 2, methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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6I4X
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![BU of 6i4x by Molmil](/molmil-images/mine/6i4x) | Crystal structure of SOCS2:Elongin C:Elongin B in complex with erythropoietin receptor peptide | Descriptor: | DI(HYDROXYETHYL)ETHER, Elongin-B, Elongin-C, ... | Authors: | Kung, W.W, Ramachandran, S, Makukhin, N, Bruno, E, Ciulli, A. | Deposit date: | 2018-11-12 | Release date: | 2019-05-29 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural insights into substrate recognition by the SOCS2 E3 ubiquitin ligase. Nat Commun, 10, 2019
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