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PDB: 111 件

5KH7
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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
5KH9
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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
3LDW
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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
4IA9
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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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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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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
7MDN
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Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
分子名称: Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
著者Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2021-04-05
公開日2021-05-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
5KE3
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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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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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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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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
4HSG
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BU of 4hsg by Molmil
Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD)
分子名称: 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION
著者Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC)
登録日2012-10-30
公開日2012-12-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
4QQN
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Protein arginine methyltransferase 3 in complex with compound MTV044246
分子名称: 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea, CHLORIDE ION, GLYCEROL, ...
著者Dong, A, Dobrovetsky, E, Tempel, W, He, H, Zhao, K, Smil, D, Landon, M, Luo, X, Chen, Z, Dai, M, Yu, Z, Lin, Y, Zhang, H, Zhao, K, Schapira, M, Brown, P.J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Structural Genomics Consortium (SGC)
登録日2014-06-27
公開日2014-09-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).
J. Med. Chem., 61, 2018
5EAP
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BU of 5eap by Molmil
Crystal structure of human WDR5 in complex with compound 9e
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
著者DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2015-10-16
公開日2015-11-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
5EAL
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Crystal structure of human WDR5 in complex with compound 9h
分子名称: 1,2-ETHANEDIOL, 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide, CHLORIDE ION, ...
著者DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2015-10-16
公開日2015-11-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of human WDR5 in complex with compound 9h
to be published
7M40
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Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4)
分子名称: Histone-binding protein RBBP4, N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
著者Perveen, S, Dong, A, Tempel, W, Zepeda-Velazquez, C, Abbey, M, McLeod, D, Marcellus, R, Mohammed, M, Ensan, D, Panagopoulos, D, Trush, V, Gibson, E, Brown, P.J, Arrowsmith, C.H, Schapira, M, Al-awar, R, Vedadi, M, Structural Genomics Consortium (SGC)
登録日2021-03-19
公開日2021-05-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4)
To Be Published
5EAM
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Crystal structure of human WDR5 in complex with compound 9o
分子名称: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, ...
著者DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2015-10-16
公開日2015-11-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
5EAR
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Crystal structure of human WDR5 in complex with compound 9d
分子名称: 1,2-ETHANEDIOL, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, SULFATE ION, ...
著者DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2015-10-16
公開日2015-11-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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
4IDI
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BU of 4idi by Molmil
Crystal Structure of Rurm1-related protein from Plasmodium Yoelii, PY06420
分子名称: GLYCEROL, Oryza sativa Rurm1-related
著者Wernimont, A.K, Tempel, W, Lew, J, Walker, J, Arrowsmith, C.H, Edwards, A.M, Schapira, M, Bountra, C, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC)
登録日2012-12-12
公開日2013-12-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of Rurm1-related protein from Plasmodium Yoelii, PY06420
To be Published
4QQE
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BU of 4qqe by Molmil
Crystal structure of WDR5, WD repeat domain 5 in complex with compound SGC-DS-MT-0345
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, ...
著者Dong, A, Dombrovski, L, Wernimont, A, Smil, D, Getlik, M, Senisterra, G, Poda, G, Al-Awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2014-06-27
公開日2014-07-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of WDR5, WD repeat domain 5 in complex with compound SGC-DS-MT-0345
To be Published
4QL1
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Crystal structure of human WDR5 in complex with compound OICR-9429
分子名称: 1,2-ETHANEDIOL, GLYCEROL, N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, ...
著者Dong, A, Dombrovski, L, Walker, J.R, Getlik, M, Kuznetsova, E, Smil, D, Barsyte, D, Li, F, Poda, G, Senisterra, G, Marcellus, R, Al-Awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2014-06-10
公開日2014-12-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Pharmacological targeting of the Wdr5-MLL interaction in C/EBP alpha N-terminal leukemia.
Nat.Chem.Biol., 11, 2015
7LMT
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BU of 7lmt by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
分子名称: Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
著者Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2021-02-05
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
To Be Published
7MS6
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Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (2-fluoro-4-((4-phenylpiperidin-1-yl)sulfonyl)benzoyl)glycine
分子名称: 1,2-ETHANEDIOL, N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine, SULFATE ION, ...
著者Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M.
登録日2021-05-10
公開日2021-06-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021
7MS7
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BU of 7ms7 by Molmil
Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (5-((4-(4-chlorophenyl)piperidin-1-yl)sulfonyl)picolinoyl)glycine
分子名称: 1,2-ETHANEDIOL, ACETATE ION, N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine, ...
著者Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M.
登録日2021-05-10
公開日2021-06-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021

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