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5JZS
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BU of 5jzs by Molmil
HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid
Descriptor: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD, 3,5-dichloro-4-hydroxybenzoic acid
Authors:Ryan, A, Polycarpou, E, Lack, N, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E.D, Ballet, R, Abuhammad, A, Ciulli, A, Sim, E.
Deposit date:2016-05-17
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
5JZB
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BU of 5jzb by Molmil
Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide
Descriptor: 3,5-dichlorobenzene-1-sulfonamide, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, PHOSPHATE ION
Authors:Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E.
Deposit date:2016-05-16
Release date:2017-04-05
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
5DFC
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BU of 5dfc by Molmil
Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound
Descriptor: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 2, GLYCEROL, ...
Authors:Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
Deposit date:2015-08-26
Release date:2015-11-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
4W9H
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pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 7)
Descriptor: N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9E
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BU of 4w9e by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 4)
Descriptor: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9J
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BU of 4w9j by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-4-methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 13)
Descriptor: N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9L
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BU of 4w9l by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3,3-dimethylbutanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 15)
Descriptor: N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9F
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BU of 4w9f by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 5)
Descriptor: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:van Molle, I, Hewitt, S, Galdeano, C, Gadd, M.S, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
7ZNT
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BU of 7znt by Molmil
CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB
Descriptor: (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ...
Authors:Hughes, S.J, Casement, R, Ciulli, A.
Deposit date:2022-04-22
Release date:2022-09-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders.
Nat.Chem.Biol., 19, 2023
4W9I
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BU of 4w9i by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10)
Descriptor: (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9G
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BU of 4w9g by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(3-methyl-4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6)
Descriptor: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9K
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BU of 4w9k by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 14)
Descriptor: N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
4W9C
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BU of 4w9c by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 2)
Descriptor: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Hewitt, S, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
8QW7
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BU of 8qw7 by Molmil
Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QVU
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BU of 8qvu by Molmil
Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex
Descriptor: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QW6
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BU of 8qw6 by Molmil
Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
5NGZ
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BU of 5ngz by Molmil
Ube2T in complex with fragment EM04
Descriptor: 1-(1,3-benzothiazol-2-yl)methanamine, Ubiquitin-conjugating enzyme E2 T
Authors:Morreale, F.E, Bortoluzzi, A, Chaugule, V.K, Arkinson, C, Walden, H, Ciulli, A.
Deposit date:2017-03-21
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening.
J. Med. Chem., 60, 2017
5BO4
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BU of 5bo4 by Molmil
Structure of SOCS2:Elongin C:Elongin B from DMSO-treated crystals
Descriptor: Suppressor of cytokine signaling 2, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2
Authors:Gadd, M.S, Bulatov, E, Ciulli, A.
Deposit date:2015-05-27
Release date:2015-07-08
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Serendipitous SAD Solution for DMSO-Soaked SOCS2-ElonginC-ElonginB Crystals Using Covalently Incorporated Dimethylarsenic: Insights into Substrate Receptor Conformational Flexibility in Cullin RING Ligases.
Plos One, 10, 2015
5DFB
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BU of 5dfb by Molmil
Crystal structure of BRD2(BD2) mutant W370F in the free form
Descriptor: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
Authors:Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
Deposit date:2015-08-26
Release date:2015-11-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
1YJQ
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BU of 1yjq by Molmil
Crystal structure of ketopantoate reductase in complex with NADP+
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ...
Authors:Lobley, C.M.C, Ciulli, A, Whitney, H.M, Williams, G, Smith, A.G, Abell, C, Blundell, T.L.
Deposit date:2005-01-15
Release date:2005-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound.
Biochemistry, 44, 2005
5LLI
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BU of 5lli by Molmil
pVHL:EloB:EloC in complex with VH298
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A.
Deposit date:2016-07-27
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent and selective chemical probe of hypoxic signalling downstream of HIF-alpha hydroxylation via VHL inhibition.
Nat Commun, 7, 2016
5T8R
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BU of 5t8r by Molmil
Crystal structure of human BAZ2A PHD zinc finger in complex with unmodified H3 10-mer
Descriptor: Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, Histone H3.1, ...
Authors:Amato, A, Gadd, M.S, Bortoluzzi, A, Ciulli, A.
Deposit date:2016-09-08
Release date:2017-04-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis of molecular recognition of helical histone H3 tail by PHD finger domains.
Biochem. J., 474, 2017
5T35
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BU of 5t35 by Molmil
The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Transcription elongation factor B polypeptide 1, ...
Authors:Gadd, M.S, Zengerle, M, Ciulli, A.
Deposit date:2016-08-24
Release date:2017-03-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of PROTAC cooperative recognition for selective protein degradation.
Nat. Chem. Biol., 13, 2017
7ZLO
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BU of 7zlo by Molmil
Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 12
Descriptor: Elongin-B, Elongin-C, Suppressor of cytokine signaling 2, ...
Authors:Ramachandran, S, Ciulli, A, Makukhin, N.
Deposit date:2022-04-15
Release date:2023-04-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2.
Nat Commun, 14, 2023
7ZLP
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BU of 7zlp by Molmil
Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 9
Descriptor: Elongin-B, Elongin-C, PHOSPHATE ION, ...
Authors:Ramachandran, S, Ciulli, A, Makukhin, N.
Deposit date:2022-04-15
Release date:2023-04-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2.
Nat Commun, 14, 2023

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