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5GSA
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BU of 5gsa by Molmil
EED in complex with an allosteric PRC2 inhibitor
Descriptor: Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-08-15
Release date:2017-02-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Nat. Chem. Biol., 13, 2017
5H14
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BU of 5h14 by Molmil
EED in complex with an allosteric PRC2 inhibitor EED666
Descriptor: 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ...
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-08
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5H15
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BU of 5h15 by Molmil
EED in complex with PRC2 allosteric inhibitor EED709
Descriptor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-08
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
7QK4
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BU of 7qk4 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683)
Descriptor: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
Deposit date:2021-12-17
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QJG
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BU of 7qjg by Molmil
EED in complex with PRC2 allosteric inhibitor compound 6
Descriptor: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
Deposit date:2021-12-16
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QJU
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BU of 7qju by Molmil
EED in complex with PRC2 allosteric inhibitor compound 7
Descriptor: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
Deposit date:2021-12-17
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
5H13
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BU of 5h13 by Molmil
EED in complex with PRC2 allosteric inhibitor EED396
Descriptor: 4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile, GLYCEROL, PRASEODYMIUM ION, ...
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-08
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5H17
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BU of 5h17 by Molmil
EED in complex with PRC2 allosteric inhibitor EED210
Descriptor: (3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-08
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
3NI2
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BU of 3ni2 by Molmil
Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-coumarate:CoA ligase, 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
Authors:Hu, Y, Yin, L, Gai, Y, Wang, X.X, Wang, D.C.
Deposit date:2010-06-14
Release date:2010-09-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of a Populus tomentosa 4-coumarate:CoA ligase shed light on its enzymatic mechanisms
Plant Cell, 22, 2010
6LQN
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BU of 6lqn by Molmil
EBV tegument protein BBRF2
Descriptor: Cytoplasmic envelopment protein 1, NITRATE ION, SULFATE ION
Authors:He, H.P, Luo, M, Cao, Y.L, Gao, S.
Deposit date:2020-01-14
Release date:2020-10-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (1.600022 Å)
Cite:Structure of Epstein-Barr virus tegument protein complex BBRF2-BSRF1 reveals its potential role in viral envelopment.
Nat Commun, 11, 2020
3B9N
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BU of 3b9n by Molmil
Crystal structure of long-chain alkane monooxygenase (LadA)
Descriptor: Alkane monooxygenase
Authors:Li, L, Yang, W, Xu, F, Bartlam, M, Rao, Z.
Deposit date:2007-11-06
Release date:2008-01-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN: unveiling the long-chain alkane hydroxylase
J.Mol.Biol., 376, 2008
3B9O
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BU of 3b9o by Molmil
long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN
Descriptor: Alkane monooxygenase, FLAVIN MONONUCLEOTIDE
Authors:Li, L, Yang, W, Xu, F, Bartlam, M, Rao, Z.
Deposit date:2007-11-06
Release date:2008-01-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN: unveiling the long-chain alkane hydroxylase
J.Mol.Biol., 376, 2008
4RLP
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BU of 4rlp by Molmil
Human p70s6k1 with ruthenium-based inhibitor FL772
Descriptor: CHLORIDE ION, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, p70S6K1
Authors:Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
4RLO
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BU of 4rlo by Molmil
Human p70s6k1 with ruthenium-based inhibitor EM5
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.527 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
5AGT
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BU of 5agt by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, GLYCEROL, LEUCINE--TRNA LIGASE, ...
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5AGS
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BU of 5ags by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE, LEUCYL-TRNA SYNTHETASE, METHIONINE
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
5AGR
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BU of 5agr by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Descriptor: 1,2-ETHANEDIOL, 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine, LEUCINE, ...
Authors:Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
Deposit date:2015-02-03
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
6LS5
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BU of 6ls5 by Molmil
Structure of human liver FBPase complexed with covalent allosteric inhibitor
Descriptor: 2-(ethyldisulfanyl)-1,3-benzothiazole, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ...
Authors:Yunyuan, H, Rongrong, S, Yixiang, X, Shuaishuai, N, Yanliang, R, Jian, L, Jian, W.
Deposit date:2020-01-17
Release date:2020-05-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.031 Å)
Cite:Identification of the New Covalent Allosteric Binding Site of Fructose-1,6-bisphosphatase with Disulfiram Derivatives toward Glucose Reduction.
J.Med.Chem., 63, 2020
2D6F
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BU of 2d6f by Molmil
Crystal structure of Glu-tRNA(Gln) amidotransferase in the complex with tRNA(Gln)
Descriptor: Glutamyl-tRNA(Gln) amidotransferase subunit D, Glutamyl-tRNA(Gln) amidotransferase subunit E, ZINC ION, ...
Authors:Nureki, O.
Deposit date:2005-11-13
Release date:2006-07-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structural basis of RNA-dependent recruitment of glutamine to the genetic code
Science, 312, 2006
5KRS
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BU of 5krs by Molmil
HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
Descriptor: 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase
Authors:Patel, D, Bauman, J.D, Arnold, E.
Deposit date:2016-07-07
Release date:2016-09-28
Last modified:2022-03-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
5KRT
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BU of 5krt by Molmil
HIV-1 Integrase Catalytic Core Domain (CCD) in Complex with a Fragment-Derived Allosteric Inhibitor
Descriptor: 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid, Integrase
Authors:Patel, D, Bauman, J.D, Arnold, E.
Deposit date:2016-07-07
Release date:2016-09-28
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
5WUK
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BU of 5wuk by Molmil
Crystal structure of EED [G255D] in complex with EZH2 peptide and EED226 compound
Descriptor: GLYCEROL, Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
Authors:Chen, Z.
Deposit date:2016-12-19
Release date:2017-05-03
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Split luciferase-based biosensors for characterizing EED binders
Anal. Biochem., 522, 2017
6M03
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BU of 6m03 by Molmil
The crystal structure of COVID-19 main protease in apo form
Descriptor: 3C-like proteinase
Authors:Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z.
Deposit date:2020-02-19
Release date:2020-03-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
8DKI
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BU of 8dki by Molmil
Cryo-EM structure of cystinosin in a lumen-open state
Descriptor: Fab 3H5 Heavy Chain, Fab 3H5 Kappa chain, Isoform 2 of Cystinosin
Authors:Schmiege, P, Li, X.
Deposit date:2022-07-05
Release date:2022-09-21
Last modified:2022-10-12
Method:ELECTRON MICROSCOPY (3.32 Å)
Cite:Structure and mechanism of human cystine exporter cystinosin.
Cell, 185, 2022
5H25
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BU of 5h25 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 11
Descriptor: 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
Authors:Zhao, K, Zhao, M, Luo, X, Zhang, H.
Deposit date:2016-10-14
Release date:2017-01-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017

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數據於2024-06-12公開中

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