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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
6CEE
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BU of 6cee by Molmil
Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-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
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
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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BU of 6ce6 by Molmil
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
2QER
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BU of 2qer by Molmil
Crystal structure of Cryptosporidium parvum cyclophilin type peptidyl-prolyl cis-trans isomerase cgd2_1660 in the presence of dipeptide ala-pro
分子名称: ALANINE, Cyclophilin-like protein, putative, ...
著者Wernimont, A.K, Lew, J, Hills, T, Hassanali, A, Lin, L, Wasney, G, Zhao, Y, Kozieradzki, I, Vedadi, M, Schapira, M, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC)
登録日2007-06-26
公開日2007-07-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Crystal structure of Cryptosporidium parvum cyclophilin type peptidyl-prolyl cis-trans isomerase cgd2_1660 in the presence of dipeptide ala-pro.
To be Published
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
2WEI
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BU of 2wei by Molmil
Crystal structure of the kinase domain of Cryptosporidium parvum calcium dependent protein kinase in complex with 3-MB-PP1
分子名称: 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALMODULIN-DOMAIN PROTEIN KINASE 1, PUTATIVE
著者Roos, A.K, King, O, Chaikuad, A, Zhang, C, Shokat, K.M, Wernimont, A.K, Artz, J.D, Lin, L, MacKenzie, F.I, Finerty, P.J, Vedadi, M, Schapira, M, Indarte, M, Kozieradzki, I, Pike, A.C.W, Fedorov, O, Doyle, D, Muniz, J, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Heightman, T, Hui, R.
登録日2009-03-31
公開日2009-04-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献The Cryptosporidium Parvum Kinome.
Bmc Genomics, 12, 2011
2RCY
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BU of 2rcy by Molmil
Crystal structure of Plasmodium falciparum pyrroline carboxylate reductase (MAL13P1.284) with NADP bound
分子名称: GLYCEROL, MAGNESIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Wernimont, A.K, Lew, J, Lin, Y.H, Ren, H, Sun, X, Khuu, C, Hassanali, A, Wasney, G, Zhao, Y, Kozieradzki, I, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC)
登録日2007-09-20
公開日2007-10-23
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of Plasmodium falciparum pyrroline carboxylate reductase (MAL13P1.284) with NADP bound.
To be Published
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
3LDW
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BU of 3ldw by Molmil
Crystal Structure of Plasmodium vivax geranylgeranylpyrophosphate synthase PVX_092040 with zoledronate and IPP bound
分子名称: 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ...
著者Wernimont, A.K, Lew, J, Zhao, Y, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC)
登録日2010-01-13
公開日2010-11-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites.
J.Biol.Chem., 286, 2011
2QNW
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BU of 2qnw by Molmil
Toxoplasma gondii apicoplast-targeted acyl carrier protein
分子名称: Acyl carrier protein, SODIUM ION, SULFATE ION, ...
著者Lunin, V.V, Wernimont, A, Lew, J, Qiu, W, Lin, L, Hassanali, A, Kozieradzki, I, Zhao, Y, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Hui, R, Brokx, S, Structural Genomics Consortium (SGC)
登録日2007-07-19
公開日2007-07-31
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Toxoplasma gondii apicoplast-targeted acyl carrier protein.
To be Published
2R0J
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BU of 2r0j by Molmil
Crystal structure of the putative ubiquitin conjugating enzyme, PFE1350c, from Plasmodium falciparum
分子名称: Ubiquitin carrier protein
著者Wernimont, A.K, Lew, J, Lin, Y.H, Hassanali, A, Kozieradzki, I, Zhao, Y, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Hui, R, Brokx, S, Structural Genomics Consortium (SGC)
登録日2007-08-20
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of the putative ubiquitin conjugating enzyme, PFE1350c, from Plasmodium falciparum.
To be Published
2R77
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BU of 2r77 by Molmil
Crystal structure of phosphatidylethanolamine-binding protein, pfl0955c, from Plasmodium falciparum
分子名称: Phosphatidylethanolamine-binding protein, putative
著者Wernimont, A.K, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Crombette, L, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Artz, J.D, Xiao, T, Structural Genomics Consortium (SGC)
登録日2007-09-07
公開日2007-09-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of phosphatidylethanolamine-binding protein, pfl0955c, from Plasmodium falciparum.
To be Published
4IA9
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BU of 4ia9 by Molmil
Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
分子名称: 1,2-ETHANEDIOL, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ...
著者Dong, A, Dombrovski, L, Bolshan, Y, Getlik, M, Tempel, W, Kuznetsova, E, Wasney, G.A, Hajian, T, Poda, G, Nguyen, K.T, Schapira, M, Brown, P.J, Al-awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Smil, D, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2012-12-06
公開日2012-12-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
4IEB
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BU of 4ieb by Molmil
Crystal Structure of a Gly128Met mutant of the toxoplasma CDPK, TGME49_101440
分子名称: CALCIUM ION, Calmodulin-domain protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Wernimont, A.K, Artz, J.D, El Bakkouri, M, Schapira, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Hui, R, Amani, M, Structural Genomics Consortium (SGC)
登録日2012-12-13
公開日2013-12-25
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal Structure of a Gly128Met mutant of the toxoplasma CDPK, TGME49_101440
To be Published
5JUW
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BU of 5juw by Molmil
complex of Dot1l with SS148
分子名称: (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Yu, W, Tempel, W, Li, Y, Spurr, S.S, Bayle, E.D, Fish, P.V, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2016-05-10
公開日2016-06-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Complex of Dot1l with SS148
To Be Published
5KE3
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BU of 5ke3 by Molmil
Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a
分子名称: (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETDB1, ...
著者Dong, A, Iqbal, A, Mader, P, Dobrovetsky, E, Ferreira de Freitas, R, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Schapira, M, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2016-06-09
公開日2016-08-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a
to be published
5KCH
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BU of 5kch by Molmil
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density
分子名称: 4-methoxy-N-[(pyridin-2-yl)methyl]aniline, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, ...
著者Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC)
登録日2016-06-06
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SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
To Be Published
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
5KCO
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BU of 5kco by Molmil
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
分子名称: DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ...
著者Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC)
登録日2016-06-06
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
To Be Published
3SMQ
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BU of 3smq by Molmil
Crystal structure of protein arginine methyltransferase 3
分子名称: 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea, CHLORIDE ION, Protein arginine N-methyltransferase 3, ...
著者Dobrovetsky, E, Dong, A, Walker, J.R, Siarheyeva, A, Senisterra, G, Wasney, G.A, Smil, D, Bolshan, Y, Nguyen, K.T, Allali-Hassani, A, Hajian, T, Poda, G, Bountra, C, Weigelt, J, Edwards, A.M, Al-Awar, R, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Structural Genomics Consortium (SGC)
登録日2011-06-28
公開日2011-08-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献An allosteric inhibitor of protein arginine methyltransferase 3.
Structure, 20, 2012
3SMR
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BU of 3smr by Molmil
Crystal structure of human WD repeat domain 5 with compound
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ...
著者Dong, A, Dombrovski, L, Wasney, G.A, Tempel, W, Senisterra, G, Bolshan, Y, Smil, D, Nguyen, K.T, Hajian, T, Poda, G, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2011-06-28
公開日2011-08-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
3SX0
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BU of 3sx0 by Molmil
Crystal structure of Dot1l in complex with a brominated SAH analog
分子名称: (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2011-07-14
公開日2011-07-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21, 2013
4EQZ
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BU of 4eqz by Molmil
Crystal structure of human DOT1L in complex with inhibitor FED2
分子名称: 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2012-04-19
公開日2012-05-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012

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