367D
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![BU of 367d by Molmil](/molmil-images/mine/367d) | 1.2 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/5-BROMO-9-AMINO-DACA COMPLEX | 分子名称: | 5'-D(*CP*GP*(BRU)P*AP*CP*G)-3', 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, BROMIDE ION | 著者 | Todd, A.K, Adams, A, Thorpe, J.H, Denny, W.A, Cardin, C.J. | 登録日 | 1997-12-19 | 公開日 | 2003-03-04 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution J.Med.Chem., 42, 1999
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4JXH
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![BU of 4jxh by Molmil](/molmil-images/mine/4jxh) | |
3BMN
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![BU of 3bmn by Molmil](/molmil-images/mine/3bmn) | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX3) | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | 著者 | Martini, V.P, Iulek, J, Tulloch, L.B, Hunter, W.N. | 登録日 | 2007-12-13 | 公開日 | 2008-12-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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3QGD
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![BU of 3qgd by Molmil](/molmil-images/mine/3qgd) | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide | 分子名称: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | 著者 | Sheriff, S. | 登録日 | 2011-01-24 | 公開日 | 2011-04-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase. Bioorg.Med.Chem.Lett., 21, 2011
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3A2O
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![BU of 3a2o by Molmil](/molmil-images/mine/3a2o) | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | 分子名称: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | 著者 | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | 登録日 | 2009-05-26 | 公開日 | 2010-03-02 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (0.88 Å) | 主引用文献 | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket. J.Med.Chem., 52, 2009
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3RLR
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![BU of 3rlr by Molmil](/molmil-images/mine/3rlr) | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | 分子名称: | 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION | 著者 | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | 登録日 | 2011-04-20 | 公開日 | 2011-06-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg.Med.Chem.Lett., 21, 2011
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3BMQ
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![BU of 3bmq by Molmil](/molmil-images/mine/3bmq) | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX5) | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(benzylsulfanyl)pyrimidine-2,4-diamine, ACETATE ION, ... | 著者 | Martini, V.P, Iulek, J, Hunter, W.N. | 登録日 | 2007-12-13 | 公開日 | 2008-12-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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3BMC
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3PNF
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![BU of 3pnf by Molmil](/molmil-images/mine/3pnf) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2-chlorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Delker, S, Poulos, T.L. | 登録日 | 2010-11-18 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase. J.Med.Chem., 54, 2011
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2M3N
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![BU of 2m3n by Molmil](/molmil-images/mine/2m3n) | Peptide leucine arginine | 分子名称: | Peptide leucine arginine | 著者 | Polte, T. | 登録日 | 2013-01-23 | 公開日 | 2013-09-11 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Therapeutic potential of the Peptide leucine arginine as a new nonplant bowman-birk-like serine protease inhibitor. J.Med.Chem., 56, 2013
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3SDG
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![BU of 3sdg by Molmil](/molmil-images/mine/3sdg) | Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. | 分子名称: | 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, HTH-type transcriptional regulator EthR | 著者 | Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N. | 登録日 | 2011-06-09 | 公開日 | 2011-12-07 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. J.Med.Chem., 55, 2012
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2FYV
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![BU of 2fyv by Molmil](/molmil-images/mine/2fyv) | Golgi alpha-mannosidase II complex with an amino-salacinol carboxylate analog | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID, ... | 著者 | Kuntz, D.A, Hamlet, T, Rose, D.R. | 登録日 | 2006-02-08 | 公開日 | 2006-12-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Synthesis, enzymatic activity, and X-ray crystallography of an unusual class of amino acids. Bioorg.Med.Chem., 14, 2006
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2MCO
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![BU of 2mco by Molmil](/molmil-images/mine/2mco) | Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence | 分子名称: | SODIUM ION, human telomere quadruplex, tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer | 著者 | Williamson, M.P, Wilson, T, Thomas, J.A, Felix, V, Costa, P.J. | 登録日 | 2013-08-22 | 公開日 | 2013-10-16 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence. J.Med.Chem., 56, 2013
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2M3I
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![BU of 2m3i by Molmil](/molmil-images/mine/2m3i) | Characterization of a Novel Alpha4/6-Conotoxin TxIC from Conus textile that Potently Blocks alpha3beta4 Nicotinic Acetylcholine Receptors | 分子名称: | Alpha-conotoxin | 著者 | Luo, S, Zhangsun, D, Zhu, X, Wu, Y, Hu, Y, Christensen, S, Akcan, M, Craik, D.J, McIntosh, J.M. | 登録日 | 2013-01-20 | 公開日 | 2013-12-04 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Characterization of a Novel alpha-Conotoxin TxID from Conus textile That Potently Blocks Rat alpha 3 beta 4 Nicotinic Acetylcholine Receptors. J.Med.Chem., 56, 2013
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2MCC
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![BU of 2mcc by Molmil](/molmil-images/mine/2mcc) | Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence | 分子名称: | human_telomere_quadruplex, tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) | 著者 | Williamson, M.P, Wilson, T, Thomas, J.A, Felix, V, Costa, P.J. | 登録日 | 2013-08-18 | 公開日 | 2013-10-02 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence. J.Med.Chem., 56, 2013
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3RM8
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![BU of 3rm8 by Molmil](/molmil-images/mine/3rm8) | AMCase in complex with Compound 2 | 分子名称: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole, Acidic mammalian chitinase | 著者 | Olland, A. | 登録日 | 2011-04-20 | 公開日 | 2011-08-24 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors J.Med.Chem., 53, 2010
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2MU8
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![BU of 2mu8 by Molmil](/molmil-images/mine/2mu8) | Residues belonging the n-terminal region derived of merozoite surface protein-2 of plasmodium falciparum | 分子名称: | MSP-2 peptide | 著者 | Cifuentes, G, Patarroyo, M.E, Urquiza, M, Ramirez, L.E, Reyes, C, Rodriguez, R. | 登録日 | 2014-09-04 | 公開日 | 2014-11-12 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Distorting malaria peptide backbone structure to enable fitting into MHC class II molecules renders modified peptides immunogenic and protective. J.Med.Chem., 46, 2003
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2MTU
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![BU of 2mtu by Molmil](/molmil-images/mine/2mtu) | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA | 分子名称: | Dicarba Analogues of alpha-Conotoxin RgIA | 著者 | Chhabra, S, Robinson, S.D, Norton, R.S. | 登録日 | 2014-09-01 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-27 | 実験手法 | SOLUTION NMR | 主引用文献 | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets. J.Med.Chem., 57, 2014
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5A8Z
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![BU of 5a8z by Molmil](/molmil-images/mine/5a8z) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ... | 著者 | von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | 登録日 | 2015-07-17 | 公開日 | 2016-08-03 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem, 11, 2016
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3ST5
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![BU of 3st5 by Molmil](/molmil-images/mine/3st5) | Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | 分子名称: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2011-07-08 | 公開日 | 2011-08-17 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure. J.Med.Chem., 54, 2011
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5O7I
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![BU of 5o7i by Molmil](/molmil-images/mine/5o7i) | ERK5 in complex with a pyrrole inhibitor | 分子名称: | 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7 | 著者 | Tucker, J.A, Heptinstall, A, Myers, S. | 登録日 | 2017-06-08 | 公開日 | 2018-06-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
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3SFI
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![BU of 3sfi by Molmil](/molmil-images/mine/3sfi) | Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. | 分子名称: | 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, Transcriptional regulatory repressor protein (TETR-family) | 著者 | Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N. | 登録日 | 2011-06-13 | 公開日 | 2011-12-07 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. J.Med.Chem., 55, 2012
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3SVQ
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![BU of 3svq by Molmil](/molmil-images/mine/3svq) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2,3-difluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2011-07-12 | 公開日 | 2011-09-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem., 54, 2011
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8QPR
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![BU of 8qpr by Molmil](/molmil-images/mine/8qpr) | SARS-CoV-2 S protein bound to human neutralising antibody UZGENT_G5 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG heavy chain - FAB, ... | 著者 | Remaut, H, Reiter, D, Vandenkerckhove, L, Acar, D.D, Witkowski, W, Gerlo, S. | 登録日 | 2023-10-03 | 公開日 | 2024-01-31 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Integrating artificial intelligence-based epitope prediction in a SARS-CoV-2 antibody discovery pipeline: caution is warranted. Ebiomedicine, 100, 2024
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8QQ0
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![BU of 8qq0 by Molmil](/molmil-images/mine/8qq0) | SARS-CoV-2 S protein bound to neutralising antibody UZGENT_A3 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Remaut, H, Reiter, D, Vandenkerckhove, L, Acar, D.D, Witkowski, W, Gerlo, S. | 登録日 | 2023-10-03 | 公開日 | 2024-01-31 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Integrating artificial intelligence-based epitope prediction in a SARS-CoV-2 antibody discovery pipeline: caution is warranted. Ebiomedicine, 100, 2024
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