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7O2B
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BU of 7o2b by Molmil
X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6
分子名称: (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
著者Steuber, H.
登録日2021-03-30
公開日2021-07-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
3UR4
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BU of 3ur4 by Molmil
Crystal structure of human WD repeat domain 5 with compound
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
著者Dong, A, Dombrovski, L, Senisterra, G, Wernimont, A, Wasney, G.A, Allali Hassani, A, Nguyen, K.T, Smil, D, Bolshan, Y, Hajian, T, Poda, G, Chau, I, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P, Schapira, M, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2011-11-21
公開日2011-12-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
6AAS
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BU of 6aas by Molmil
Solution Structure for helix 45 in 3' end of 12S rRNA
分子名称: RNA (28-MER)
著者Liu, X, Wu, P.
登録日2018-07-19
公開日2019-06-05
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structural insights into dimethylation of 12S rRNA by TFB1M: indispensable role in translation of mitochondrial genes and mitochondrial function.
Nucleic Acids Res., 47, 2019
6D2L
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BU of 6d2l by Molmil
Crystal structure of human CARM1 with (S)-SKI-72
分子名称: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ...
著者DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2018-04-13
公開日2018-05-23
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
6NM4
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BU of 6nm4 by Molmil
Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor
分子名称: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane, Histone-lysine N-methyltransferase PRDM9, S-ADENOSYLMETHIONINE, ...
著者Ivanochko, D, Halabelian, L, Fischer, C, Sanders, J.M, Kattar, S.D, Brown, P.J, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2019-01-10
公開日2019-02-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Discovery of a chemical probe for PRDM9.
Nat Commun, 10, 2019
6CBY
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BU of 6cby by Molmil
Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975
分子名称: N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
著者ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2018-02-05
公開日2018-03-14
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
4I9U
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BU of 4i9u by Molmil
Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256
分子名称: 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
著者Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C.
登録日2012-12-05
公開日2013-01-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
8P29
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BU of 8p29 by Molmil
TEAD2 in complex with an inhibitor
分子名称: 5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid, GLYCEROL, MYRISTIC ACID, ...
著者Guichou, J.F, Gelin, M, Allemand, F.
登録日2023-05-15
公開日2023-11-22
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Bioorg.Med.Chem.Lett., 95, 2023
4IKP
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BU of 4ikp by Molmil
Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin
分子名称: (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ...
著者Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2012-12-27
公開日2013-02-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
8PUX
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BU of 8pux by Molmil
TEAD2 with a covalent inhibitor
分子名称: MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
著者Guichou, J.F, Gelin, M, Allemand, F.
登録日2023-07-17
公開日2023-12-13
最終更新日2024-01-03
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Development of HC-258, a Covalent Acrylamide TEAD Inhibitor That Reduces Gene Expression and Cell Migration.
Acs Med.Chem.Lett., 14, 2023
8PUY
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BU of 8puy by Molmil
TEAD2 with a covalent inhibitor
分子名称: MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
著者Guichou, J.F, Gelin, M, Allemand, F.
登録日2023-07-17
公開日2023-12-13
最終更新日2024-01-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Development of HC-258, a Covalent Acrylamide TEAD Inhibitor That Reduces Gene Expression and Cell Migration.
Acs Med.Chem.Lett., 14, 2023
4FMU
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BU of 4fmu by Molmil
Crystal structure of Methyltransferase domain of human SET domain-containing protein 2 Compound: Pr-SNF
分子名称: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid, Histone-lysine N-methyltransferase SETD2, UNKNOWN ATOM OR ION, ...
著者Dong, A, Zeng, H, Ibanez, G, Zheng, W, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2012-06-18
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
2Z60
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BU of 2z60 by Molmil
Crystal Structure of the T315I Mutant of Abl kinase bound with PPY-A
分子名称: 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase ABL1
著者Zhou, T, Dalgarno, D, Zhu, X.
登録日2007-07-21
公開日2007-09-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structure of the T315I Mutant of Abl Kinase
Chem.Biol.Drug Des., 70, 2007
3HA8
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BU of 3ha8 by Molmil
THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b
分子名称: Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
8HL8
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BU of 8hl8 by Molmil
Crystal structrue of MtdL R257K mutant
分子名称: MANGANESE (II) ION, Transglycosylse
著者Li, F.D, He, C.
登録日2022-11-29
公開日2023-03-29
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structures of the NDP-pyranose mutase belonging to glycosyltransferase family 75 reveal residues important for Mn 2+ coordination and substrate binding.
J.Biol.Chem., 299, 2023
3HA6
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BU of 3ha6 by Molmil
Crystal structure of aurora A in complex with TPX2 and compound 10
分子名称: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
3D9H
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BU of 3d9h by Molmil
Crystal Structure of the Splice Variant of Human ASB9 (hASB9-2), an Ankyrin Repeat Protein
分子名称: cDNA FLJ77766, highly similar to Homo sapiens ankyrin repeat and SOCS box-containing 9 (ASB9), transcript variant 2, ...
著者Fei, X, Gu, X, Fan, S, Zhang, C, Ji, C.
登録日2008-05-27
公開日2009-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structure of the Splice Variant of Human ASB9 (hASB9-2), an Ankyrin Repeat Protein
To be published
3EY3
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BU of 3ey3 by Molmil
A Conformational Transition in the Structure of a 2'-Thiomethyl-Modified DNA Visualized at High Resolution
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-D(*CP*GP*CP*GP*AP*AP*(USM)P*(USM)P*CP*GP*CP*G)-3', STRONTIUM ION
著者Egli, M, Pallan, P.S.
登録日2008-10-17
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献A conformational transition in the structure of a 2'-thiomethyl-modified DNA visualized at high resolution.
Chem.Commun.(Camb.), 15, 2009
2MOX
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BU of 2mox by Molmil
solution structure of tandem SH3 domain of Sorbin and SH3 domain-containing protein 1
分子名称: Sorbin and SH3 domain-containing protein 1
著者Zhao, D, Wang, C, Zhang, J, Wu, J, Shi, Y, Zhang, Z, Gong, Q.
登録日2014-05-07
公開日2014-05-28
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structural investigation of the interaction between the tandem SH3 domains of c-Cbl-associated protein and vinculin
J.Struct.Biol., 187, 2014
3EY1
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BU of 3ey1 by Molmil
A Conformational Transition in the Structure of a 2'-Thiomethyl-Modified DNA Visualized at High Resolution
分子名称: 5'-D(*CP*GP*CP*GP*AP*AP*(USM)P*(USM)P*CP*GP*CP*G)-3', GLYCEROL, Ribonuclease H
著者Egli, M, Pallan, P.S.
登録日2008-10-17
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A conformational transition in the structure of a 2'-thiomethyl-modified DNA visualized at high resolution.
Chem.Commun.(Camb.), 15, 2009
2MXP
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BU of 2mxp by Molmil
Solution structure of NDP52 ubiquitin-binding zinc finger
分子名称: Calcium-binding and coiled-coil domain-containing protein 2, ZINC ION
著者Pan, L, Xie, X.
登録日2015-01-12
公開日2015-11-11
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2
Autophagy, 11, 2015
7XHV
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BU of 7xhv by Molmil
Crystal Structure of the NPAS4-ARNT heterodimer in complex with DNA
分子名称: Aryl hydrocarbon receptor nuclear translocator, DNA (5'-D(P*CP*CP*AP*TP*CP*AP*CP*TP*CP*AP*CP*GP*AP*CP*CP*T)-3'), DNA (5'-D(P*GP*GP*AP*GP*GP*TP*CP*GP*TP*GP*AP*GP*TP*GP*AP*T)-3'), ...
著者Sun, X.N, Jing, L.Q, Li, F.W, Wu, D.L.
登録日2022-04-10
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.996 Å)
主引用文献Structures of NPAS4-ARNT and NPAS4-ARNT2 heterodimers reveal new dimerization modalities in the bHLH-PAS transcription factor family.
Proc.Natl.Acad.Sci.USA, 119, 2022
7XI3
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BU of 7xi3 by Molmil
Crystal Structure of the NPAS4-ARNT2 heterodimer in complex with DNA
分子名称: Aryl hydrocarbon receptor nuclear translocator 2, DNA (5'-D(P*CP*CP*AP*TP*CP*AP*CP*TP*CP*AP*CP*GP*AP*CP*CP*T)-3'), DNA (5'-D(P*GP*GP*AP*GP*GP*TP*CP*GP*TP*GP*AP*GP*TP*GP*AP*T)-3'), ...
著者Sun, X.N, Jing, L.Q, Li, F.W, Wu, D.L.
登録日2022-04-11
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (4.274 Å)
主引用文献Structures of NPAS4-ARNT and NPAS4-ARNT2 heterodimers reveal new dimerization modalities in the bHLH-PAS transcription factor family.
Proc.Natl.Acad.Sci.USA, 119, 2022
7XI4
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BU of 7xi4 by Molmil
Crystal Structure of the NPAS4-ARNT heterodimer in complex with DNA
分子名称: Aryl hydrocarbon receptor nuclear translocator, DNA (5'-D(*GP*GP*AP*GP*GP*TP*CP*GP*TP*GP*AP*GP*TP*GP*AP*T)-3'), DNA (5'-D(P*CP*CP*AP*TP*CP*AP*CP*TP*CP*AP*CP*GP*AP*CP*CP*T)-3'), ...
著者Sun, X.N, Jing, L.Q, Li, F.W, Wu, D.L.
登録日2022-04-12
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (4.707 Å)
主引用文献Structures of NPAS4-ARNT and NPAS4-ARNT2 heterodimers reveal new dimerization modalities in the bHLH-PAS transcription factor family.
Proc.Natl.Acad.Sci.USA, 119, 2022
3EY2
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A Conformational Transition in the Structure of a 2'-Thiomethyl-Modified DNA Visualized at High Resolution
分子名称: 5'-D(*GP*CP*GP*TP*AP*(USM)P*AP*CP*GP*C)-3', N-methylpropane-1,3-diamine
著者Egli, M, Pallan, P.S.
登録日2008-10-17
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献A conformational transition in the structure of a 2'-thiomethyl-modified DNA visualized at high resolution.
Chem.Commun.(Camb.), 15, 2009

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