8CE7
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![BU of 8ce7 by Molmil](/molmil-images/mine/8ce7) | Type1 alpha-synuclein filament assembled in vitro by wild-type and mutant (7 residues insertion) protein | Descriptor: | Alpha-synuclein | Authors: | Yang, Y, Garringer, J.H, Shi, Y, Lovestam, S, Peak-Chew, S.Y, Zhang, X.J, Kotecha, A, Bacioglu, M, Koto, A, Takao, M, Spillantini, G.M, Ghetti, B, Vidal, R, Murzin, G.A, Scheres, H.W.S, Goedert, M. | Deposit date: | 2023-02-01 | Release date: | 2023-03-01 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | New SNCA mutation and structures of alpha-synuclein filaments from juvenile-onset synucleinopathy. Acta Neuropathol, 145, 2023
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8CEB
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![BU of 8ceb by Molmil](/molmil-images/mine/8ceb) | Type2 alpha-synuclein filament assembled in vitro by wild-type and mutant (7 residues insertion) protein | Descriptor: | Alpha-synuclein | Authors: | Yang, Y, Garringer, J.H, Shi, Y, Lovestam, S, Sew, P.C, Zhang, X.J, Kotecha, A, Bacioglu, M, Koto, A, Takao, M, Spillantini, G.M, Ghetti, B, Vidal, R, Murzin, G.A, Scheres, H.W.S, Goedert, M. | Deposit date: | 2023-02-01 | Release date: | 2023-03-08 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | New SNCA mutation and structures of alpha-synuclein filaments from juvenile-onset synucleinopathy. Acta Neuropathol, 145, 2023
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4LCZ
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![BU of 4lcz by Molmil](/molmil-images/mine/4lcz) | Crystal structure of a multilayer-packed major light-harvesting complex | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Wan, T, Li, M, Chang, W.R. | Deposit date: | 2013-06-24 | Release date: | 2014-05-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of a multilayer packed major light-harvesting complex: implications for grana stacking in higher plants. Mol Plant, 7, 2014
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6JZU
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![BU of 6jzu by Molmil](/molmil-images/mine/6jzu) | The crystal structure of acyl-acyl carrier protein (acyl-ACP) reductase (AAR) in complex with aldehyde deformylating oxygenase (ADO) | Descriptor: | Aldehyde decarbonylase, FE (II) ION, HEXADECAN-1-OL, ... | Authors: | Zhang, H.M, Li, M, Gao, Y. | Deposit date: | 2019-05-03 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.181 Å) | Cite: | Structural insights into catalytic mechanism and product delivery of cyanobacterial acyl-acyl carrier protein reductase. Nat Commun, 11, 2020
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4LN5
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![BU of 4ln5 by Molmil](/molmil-images/mine/4ln5) | Crystal structure of a trap periplasmic solute binding protein from burkholderia ambifaria (Bamb_6123), TARGET EFI-510059, with bound glycerol and chloride ion | Descriptor: | CHLORIDE ION, GLYCEROL, TRAP dicarboxylate transporter, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-07-11 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4MCO
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![BU of 4mco by Molmil](/molmil-images/mine/4mco) | Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), target EFI-510211, with bound malonate | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-21 | Release date: | 2013-09-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4MEV
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![BU of 4mev by Molmil](/molmil-images/mine/4mev) | Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), Target EFI-510211, with bound malonate, space group I422 | Descriptor: | CITRIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-08-27 | Release date: | 2013-09-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4MNC
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![BU of 4mnc by Molmil](/molmil-images/mine/4mnc) | Crystal structure of a TRAP periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_4736), Target EFI-510156, with bound benzoyl formate, space group P21 | Descriptor: | BENZOYL-FORMIC ACID, SULFATE ION, TRAP dicarboxylate transporter-DctP subunit | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-09-10 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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7RFK
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![BU of 7rfk by Molmil](/molmil-images/mine/7rfk) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor Sinefungin | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFL
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![BU of 7rfl by Molmil](/molmil-images/mine/7rfl) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC0946 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFM
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![BU of 7rfm by Molmil](/molmil-images/mine/7rfm) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor EPZ004777 | Descriptor: | 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFN
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![BU of 7rfn by Molmil](/molmil-images/mine/7rfn) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158 | Descriptor: | 1,2-ETHANEDIOL, 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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6P2J
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![BU of 6p2j by Molmil](/molmil-images/mine/6p2j) | Dimeric structure of ACAT1 | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | Authors: | Yan, N, Qian, H.W. | Deposit date: | 2019-05-21 | Release date: | 2020-05-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1. Nature, 581, 2020
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8SBD
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![BU of 8sbd by Molmil](/molmil-images/mine/8sbd) | Cryo-EM structure of insulin amyloid-like fibril that is composed of two antiparallel protofilaments | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Wang, L.W, Hall, C, Uchikawa, E, Chen, D.L, Choi, E, Zhang, X.W, Bai, X.C. | Deposit date: | 2023-04-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis of insulin fibrillation. Sci Adv, 9, 2023
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6P2P
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![BU of 6p2p by Molmil](/molmil-images/mine/6p2p) | Tetrameric structure of ACAT1 | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | Authors: | Yan, N, Qian, H.W. | Deposit date: | 2019-05-21 | Release date: | 2020-05-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1. Nature, 581, 2020
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4MX6
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![BU of 4mx6 by Molmil](/molmil-images/mine/4mx6) | Crystal structure of a trap periplasmic solute binding protein from shewanella oneidensis (SO_3134), target EFI-510275, with bound succinate | Descriptor: | CHLORIDE ION, SUCCINIC ACID, TRAP-type C4-dicarboxylate:H+ symport system substrate-binding component DctP | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-09-25 | Release date: | 2013-10-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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1WPQ
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![BU of 1wpq by Molmil](/molmil-images/mine/1wpq) | Ternary Complex Of Glycerol 3-phosphate Dehydrogenase 1 with NAD and dihydroxyactone | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Glycerol-3-phosphate dehydrogenase [NAD+], cytoplasmic, ... | Authors: | Ou, X, Han, X, Rao, Z. | Deposit date: | 2004-09-10 | Release date: | 2006-04-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of Human Glycerol 3-phosphate Dehydrogenase 1 (GPD1) J.Mol.Biol., 357, 2006
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8HHT
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![BU of 8hht by Molmil](/molmil-images/mine/8hht) | Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | Deposit date: | 2022-11-17 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants. Signal Transduct Target Ther, 8, 2023
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8HHU
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![BU of 8hhu by Molmil](/molmil-images/mine/8hhu) | Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | Descriptor: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | Deposit date: | 2022-11-17 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.258 Å) | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants. Signal Transduct Target Ther, 8, 2023
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8W4V
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![BU of 8w4v by Molmil](/molmil-images/mine/8w4v) | Crystal structure of human HSP90 in complex with compound 4 | Descriptor: | 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Xu, C, Zhang, X.L, Bai, F. | Deposit date: | 2023-08-25 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies. Jacs Au, 4, 2024
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8W8K
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![BU of 8w8k by Molmil](/molmil-images/mine/8w8k) | Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation | Descriptor: | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Xu, C, Zhang, X.L, Bai, F. | Deposit date: | 2023-09-03 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies. Jacs Au, 4, 2024
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7SFF
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![BU of 7sff by Molmil](/molmil-images/mine/7sff) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3852279B | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | Deposit date: | 2021-10-03 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors. Structure, 30, 2022
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7SFD
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![BU of 7sfd by Molmil](/molmil-images/mine/7sfd) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3543105A | Descriptor: | (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | Deposit date: | 2021-10-03 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors. Structure, 30, 2022
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7SFC
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![BU of 7sfc by Molmil](/molmil-images/mine/7sfc) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3735967A | Descriptor: | 1,2-ETHANEDIOL, DNA (12-MER), DNA (cytosine-5)-methyltransferase 1, ... | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | Deposit date: | 2021-10-03 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors. Structure, 30, 2022
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7SFE
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![BU of 7sfe by Molmil](/molmil-images/mine/7sfe) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830334A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | Deposit date: | 2021-10-03 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors. Structure, 30, 2022
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