3N4A
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![BU of 3n4a by Molmil](/molmil-images/mine/3n4a) | Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | 分子名称: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | 著者 | Behnen, J, Heine, A, Klebe, G. | 登録日 | 2010-05-21 | 公開日 | 2011-05-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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2MJX
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![BU of 2mjx by Molmil](/molmil-images/mine/2mjx) | Solution NMR structure of a mismatch DNA | 分子名称: | DNA (5'-D(*CP*GP*CP*GP*TP*AP*CP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*CP*AP*TP*GP*CP*TP*AP*CP*GP*CP*G)-3') | 著者 | Ghosh, A, Kumar, K.R, Bhunia, A, Chatterjee, S. | 登録日 | 2014-01-21 | 公開日 | 2014-03-05 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Double GC:GC mismatch in dsDNA enhances local dynamics retaining the DNA footprint: a high-resolution NMR study Chemmedchem, 9, 2014
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2M2C
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![BU of 2m2c by Molmil](/molmil-images/mine/2m2c) | Solution structure of Duplex DNA | 分子名称: | DNA (5'-D(*CP*GP*CP*GP*TP*AP*GP*CP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*CP*AP*TP*GP*CP*TP*AP*CP*GP*CP*G)-3') | 著者 | Ghosh, A, Kar, R.K, Chatterjee, S, Bhunia, A. | 登録日 | 2012-12-18 | 公開日 | 2013-01-23 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Indolicidin targets duplex DNA: structural and mechanistic insight through a combination of spectroscopy and microscopy. Chemmedchem, 9, 2014
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3NJW
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2PWT
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![BU of 2pwt by Molmil](/molmil-images/mine/2pwt) | Crystal structure of the bacterial ribosomal decoding site complexed with aminoglycoside containing the L-HABA group | 分子名称: | 22-mer of the ribosomal decoding site, DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 | 著者 | Kondo, J, Pachamuthu, K, Francois, B, Szychowski, J, Hanessian, S, Westhof, E. | 登録日 | 2007-05-13 | 公開日 | 2007-09-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structure of the Bacterial Ribosomal Decoding Site Complexed with a Synthetic Doubly Functionalized Paromomycin Derivative: a New Specific Binding Mode to an A-Minor Motif Enhances in vitro Antibacterial Activity Chemmedchem, 2, 2007
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3PCZ
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![BU of 3pcz by Molmil](/molmil-images/mine/3pcz) | |
3PRS
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![BU of 3prs by Molmil](/molmil-images/mine/3prs) | Endothiapepsin in complex with ritonavir | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-30 | 公開日 | 2011-10-26 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3UQG
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3UQF
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![BU of 3uqf by Molmil](/molmil-images/mine/3uqf) | c-SRC kinase domain in complex with BKI RM-1-89 | 分子名称: | 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | 著者 | Merritt, E.A, Larson, E.T. | 登録日 | 2011-11-20 | 公開日 | 2012-03-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1. J.Med.Chem., 55, 2012
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1M51
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![BU of 1m51 by Molmil](/molmil-images/mine/1m51) | PEPCK complex with a GTP-competitive inhibitor | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, MANGANESE (II) ION, ... | 著者 | Foley, L.H, Wang, P, Dunten, P, Wertheimer, S.J. | 登録日 | 2002-07-06 | 公開日 | 2003-09-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | X-ray Structures of two xanthine inhibitors bound to PEPCK and N-3 modifications of substituted 1,8-Dibenzylxanthines Bioorg.Med.Chem.Lett., 13, 2003
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3CAJ
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3UDP
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![BU of 3udp by Molmil](/molmil-images/mine/3udp) | Crystal Structure of BACE with Compound 12 | 分子名称: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDH
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![BU of 3udh by Molmil](/molmil-images/mine/3udh) | Crystal Structure of BACE with Compound 1 | 分子名称: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDQ
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![BU of 3udq by Molmil](/molmil-images/mine/3udq) | Crystal Structure of BACE with Compound 13 | 分子名称: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDM
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![BU of 3udm by Molmil](/molmil-images/mine/3udm) | Crystal Structure of BACE with Compound 8 | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDJ
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![BU of 3udj by Molmil](/molmil-images/mine/3udj) | Crystal Structure of BACE with Compound 5 | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2013-06-19 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDR
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![BU of 3udr by Molmil](/molmil-images/mine/3udr) | Crystal Structure of BACE with Compound 14 | 分子名称: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | 登録日 | 2011-10-28 | 公開日 | 2012-04-18 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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4YML
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![BU of 4yml by Molmil](/molmil-images/mine/4yml) | Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3S,4R)-methylthio-DADMe-Immucillin-A | 分子名称: | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, PHOSPHATE ION | 著者 | Cameron, S.A, Thomas, K, Almo, S.C, Schramm, V.L. | 登録日 | 2015-03-06 | 公開日 | 2015-08-26 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Tight binding enantiomers of pre-clinical drug candidates. Bioorg.Med.Chem., 23, 2015
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3CDP
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![BU of 3cdp by Molmil](/molmil-images/mine/3cdp) | Crystal structure of PPAR-gamma LBD complexed with a partial agonist, analogue of clofibric acid | 分子名称: | (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Pochetti, G, Montanari, R, Mazza, F. | 登録日 | 2008-02-27 | 公開日 | 2009-01-13 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Synthesis, biological evaluation and molecular investigation of fluorinated peroxisome proliferator-activated receptors alpha/gamma dual agonists Bioorg.Med.Chem., 20, 2012
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1ME3
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1ME4
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3UPZ
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3V5T
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7RKP
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![BU of 7rkp by Molmil](/molmil-images/mine/7rkp) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733 | 分子名称: | (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2021-07-22 | 公開日 | 2022-07-27 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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9EPW
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![BU of 9epw by Molmil](/molmil-images/mine/9epw) | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3336 | 分子名称: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine | 著者 | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2024-03-20 | 公開日 | 2024-05-01 | 最終更新日 | 2024-08-07 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting. Eur.J.Med.Chem., 276, 2024
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