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5WBN
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BU of 5wbn by Molmil
Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid, ACETATE ION, CHLORIDE ION, ...
著者Harding, R.J, Walker, J.R, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H.
登録日2017-06-29
公開日2017-08-02
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
To be published
5WPB
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BU of 5wpb by Molmil
Crystal structure of fragment 3-(3-(pyridin-2-ylmethoxy)quinoxalin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Tempel, W, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-08-04
公開日2017-08-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
8GCY
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BU of 8gcy by Molmil
Co-crystal structure of CBL-B in complex with N-Aryl isoindolin-1-one inhibitor
分子名称: 1,2-ETHANEDIOL, 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, ...
著者Kimani, S, Zeng, H, Dong, A, Li, Y, Santhakumar, V, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
登録日2023-03-03
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献The co-crystal structure of Cbl-b and a small-molecule inhibitor reveals the mechanism of Cbl-b inhibition.
Commun Biol, 6, 2023
6VAH
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BU of 6vah by Molmil
Crystal structure of human TEAD2 transcription factor in complex with Flufenamic acid derivative
分子名称: 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid, Transcriptional enhancer factor TEF-4, UNKNOWN ATOM OR ION
著者Halabelian, L, Zeng, H, Dong, A, Li, Y, Melin, L, Gagnon, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V, Structural Genomics Consortium (SGC)
登録日2019-12-17
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Crystal structure of human TEAD2 transcription factor in complex with Flufenamic acid derivative
to be published
5QT1
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BU of 5qt1 by Molmil
PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOMB000017a
分子名称: 1,2-ETHANEDIOL, 1-(4-amino-2-hydroxyphenyl)ethan-1-one, DIMETHYL SULFOXIDE, ...
著者Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V.
登録日2019-06-25
公開日2019-08-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QT2
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BU of 5qt2 by Molmil
PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOPL000074a
分子名称: 1,2-ETHANEDIOL, 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine, DIMETHYL SULFOXIDE, ...
著者Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V.
登録日2019-06-25
公開日2019-08-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献PanDDA analysis group deposition
To Be Published
6AU2
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BU of 6au2 by Molmil
Crystal structure of SETDB1 Tudor domain with aryl triazole fragments
分子名称: 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ...
著者MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-08-30
公開日2017-10-11
最終更新日2019-10-16
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Identification and characterization of the first fragment hits for SETDB1 Tudor domain.
Bioorg.Med.Chem., 27, 2019
6AU3
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BU of 6au3 by Molmil
Crystal structure of SETDB1 Tudor domain with aryl triazole fragments
分子名称: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide, ...
著者MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-08-30
公開日2017-09-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of SETDB1 Tudor domain with aryl triazole fragments
to be published
8T9A
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BU of 8t9a by Molmil
CryoEM structure of human DDB1-DCAF12 in complex with MAGEA3
分子名称: DDB1- and CUL4-associated factor 12, DNA damage-binding protein 1, Melanoma-associated antigen 3
著者Duda, D, Righetto, G, Li, Y, Loppnau, P, Seitova, A, Santhakumar, V, Halabelian, L, Yin, Y.
登録日2023-06-23
公開日2024-04-10
最終更新日2024-10-23
実験手法ELECTRON MICROSCOPY (3.17 Å)
主引用文献Probing the CRL4 DCAF12 interactions with MAGEA3 and CCT5 di-Glu C-terminal degrons.
Pnas Nexus, 3, 2024
5B8D
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BU of 5b8d by Molmil
Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: FORMIC ACID, Histone deacetylase 6, SODIUM ION, ...
著者Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
8G45
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BU of 8g45 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe
分子名称: 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G43
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BU of 8g43 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
分子名称: 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G44
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BU of 8g44 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
分子名称: 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8T55
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BU of 8t55 by Molmil
Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654
分子名称: 1,2-ETHANEDIOL, N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide, WD repeat-containing protein 91
著者Ahmad, H, Zeng, H, Dong, A, Li, Y, Yen, H, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Santhakumar, V, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
登録日2023-06-12
公開日2023-07-05
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
6BPI
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BU of 6bpi by Molmil
Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
分子名称: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, MLY-SER-THR-E2G, ...
著者MADER, P, Mendoza-Sanchez, R, DONG, A, DOBROVETSKY, E, IQBAL, A, CORLESS, V, TEMPEL, W, LIEW, S.K, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D.B, SCHAPIRA, M, VEDADI, M, BROWN, P.J, Santhakumar, V, FRYE, S, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-11-23
公開日2017-12-27
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
to be published
5KH3
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BU of 5kh3 by Molmil
Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Dong, A, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
5KH6
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BU of 5kh6 by Molmil
SETDB1 in complex with a fragment candidate
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
著者Walker, J.R, Harding, R.J, Mader, P, Dobrovetsky, E, Dong, A, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Brown, P.J, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-09-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献SETDB1 in complex with a fragment candidate
To be published
5KH9
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BU of 5kh9 by Molmil
Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ...
著者Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
5KH7
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BU of 5kh7 by Molmil
Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Walker, J, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
6CE8
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BU of 6ce8 by Molmil
Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: (1,3-benzothiazol-2-yl)acetic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEC
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Crystal structure of fragment 3-(3-Methoxy-2-quinoxalinyl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-methoxyquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEF
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BU of 6cef by Molmil
Crystal structure of fragment 3-(1,3-Benzothiazol-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CE6
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Structure of HDAC6 zinc-finger ubiquitin binding domain soaked with 3,3'-(benzo[1,2-d:5,4-d']bis(thiazole)-2,6-diyl)dipropionic acid
分子名称: 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CED
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BU of 6ced by Molmil
Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEA
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BU of 6cea by Molmil
Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018

 

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