7AMC
 
 | | SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, GLYCEROL, ... | | Authors: | Schiedel, M, McDonough, M.A, Conway, S.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726
To Be Published
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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7AMH
 | | SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue | | Descriptor: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ... | | Authors: | McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.863 Å) | | Cite: | SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue
To Be Published
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8CKF
 | | Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | | Deposit date: | 2023-02-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
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4RMG
 | | Human Sirt2 in complex with SirReal2 and NAD+ | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMI
 | | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | | Descriptor: | Ac-Lys-OTC peptide, N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMJ
 | | Human Sirt2 in complex with ADP ribose and nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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4RMH
 | | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, Ac-Lys-H3 peptide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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9S1Z
 | | Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor Mz242 and ADP-ribose | | Descriptor: | (R,R)-2,3-BUTANEDIOL, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Friedrich, F, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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5DY4
 | | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | | Descriptor: | N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study.
J.Med.Chem., 59, 2016
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5DY5
 | | Crystal structure of human Sirt2 in complex with a SirReal probe fragment | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Development of an Affinity Probe for Sirtuin 2.
Angew.Chem.Int.Ed.Engl., 55, 2016
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9FRU
 | | Crystal structure of human Sirt2 in complex with a pyrazole-based fragment inhibitor and NAD+ | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Einsle, O, Jung, M. | | Deposit date: | 2024-06-19 | | Release date: | 2025-06-04 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions.
J.Med.Chem., 68, 2025
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6FT3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
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6FSY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Conway, S.J, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
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6FT4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-02-20 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
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8G1Z
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8G20
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9S23
 | | Crystal structure of human SIRT2 in complex with peptide triazole inhibitor OTDi1 | | Descriptor: | 1,2-ETHANEDIOL, 4-dodecyl-1-ethyl-1,2,3-triazole, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S24
 | | Crystal structure of human SIRT2 in complex with the covalent adduct of peptide triazole inhibitor OTDi1 and ADP-ribose | | Descriptor: | NAD-dependent protein deacetylase sirtuin-2, TNFa-derived ornithine triazole dodecyl inhibitor, ZINC ION, ... | | Authors: | Friedrich, F, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S22
 | | Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor LG023 and ADP-ribose | | Descriptor: | NAD-dependent protein deacetylase sirtuin-2, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Friedrich, F, Gaitzsch, L, Einsle, O, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S26
 | | Crystal structure of human SIRT2 in complex with the covalent adduct of peptide triazole inhibitor LTDi1 and ADP-ribose | | Descriptor: | NAD-dependent protein deacetylase sirtuin-2, TNFa-derived lysine triazole dodecyl inhibitor, ZINC ION, ... | | Authors: | Friedrich, F, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S21
 | | Crystal structure of human SIRT2 in complex with SirReal-triazole inhibitor LG023 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-(1~{H}-1,2,3-triazol-4-ylmethoxy)phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Gaitzsch, L, Einsle, O, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S20
 | | Crystal structure of human SIRT2 in complex with SirReal-triazole inhibitor SH10 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Einsle, O, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S27
 | | Crystal structure of human SIRT3 in complex with the covalent adduct of peptide triazole inhibitor LTDi1 and ADP-ribose | | Descriptor: | (R,R)-2,3-BUTANEDIOL, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | | Authors: | Friedrich, F, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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9S25
 | | Crystal structure of human SIRT2 in complex with peptide triazole inhibitor LTDi1 | | Descriptor: | 4-dodecyl-1-propyl-1,2,3-triazole, NAD-dependent protein deacetylase sirtuin-2, TNFa-derived lysine triazole dodecyl inhibitor, ... | | Authors: | Friedrich, F, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2025-07-21 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Pharmacophore to Warhead: NAD + -Targeting Triazoles as Mechanism-Based Sirtuin Inhibitors.
Angew.Chem.Int.Ed.Engl., 2025
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