5GSA
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![BU of 5gsa by Molmil](/molmil-images/mine/5gsa) | 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
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5H14
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![BU of 5h14 by Molmil](/molmil-images/mine/5h14) | 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
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5H15
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![BU of 5h15 by Molmil](/molmil-images/mine/5h15) | 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
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7QK4
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![BU of 7qk4 by Molmil](/molmil-images/mine/7qk4) | 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
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7QJG
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![BU of 7qjg by Molmil](/molmil-images/mine/7qjg) | 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
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7QJU
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![BU of 7qju by Molmil](/molmil-images/mine/7qju) | 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
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5H13
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![BU of 5h13 by Molmil](/molmil-images/mine/5h13) | 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
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5H17
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![BU of 5h17 by Molmil](/molmil-images/mine/5h17) | 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
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3NI2
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![BU of 3ni2 by Molmil](/molmil-images/mine/3ni2) | 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
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6LQN
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![BU of 6lqn by Molmil](/molmil-images/mine/6lqn) | 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
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3B9N
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![BU of 3b9n by Molmil](/molmil-images/mine/3b9n) | 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
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3B9O
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![BU of 3b9o by Molmil](/molmil-images/mine/3b9o) | 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
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4RLP
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![BU of 4rlp by Molmil](/molmil-images/mine/4rlp) | 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
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4RLO
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![BU of 4rlo by Molmil](/molmil-images/mine/4rlo) | 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
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5AGT
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![BU of 5agt by Molmil](/molmil-images/mine/5agt) | 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
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5AGS
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![BU of 5ags by Molmil](/molmil-images/mine/5ags) | 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
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5AGR
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![BU of 5agr by Molmil](/molmil-images/mine/5agr) | 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
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6LS5
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![BU of 6ls5 by Molmil](/molmil-images/mine/6ls5) | 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
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2D6F
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![BU of 2d6f by Molmil](/molmil-images/mine/2d6f) | |
5KRS
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![BU of 5krs by Molmil](/molmil-images/mine/5krs) | 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
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5KRT
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![BU of 5krt by Molmil](/molmil-images/mine/5krt) | |
5WUK
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![BU of 5wuk by Molmil](/molmil-images/mine/5wuk) | |
6M03
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![BU of 6m03 by Molmil](/molmil-images/mine/6m03) | 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
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8DKI
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![BU of 8dki by Molmil](/molmil-images/mine/8dki) | |
5H25
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![BU of 5h25 by Molmil](/molmil-images/mine/5h25) | 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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