7KZU
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![BU of 7kzu by Molmil](/molmil-images/mine/7kzu) | Quasi-intermediate state (Q) of a truncated Hsp70 DnaK fused with a substrate peptide | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide,Chaperone protein DnaK fused with substrate peptide, GLYCEROL, ... | 著者 | Wang, W, Hendrickson, W.A. | 登録日 | 2020-12-10 | 公開日 | 2021-05-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Intermediates in allosteric equilibria of DnaK-ATP interactions with substrate peptides Acta Crystallogr.,Sect.D, 77, 2021
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4H6O
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![BU of 4h6o by Molmil](/molmil-images/mine/4h6o) | Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole | 分子名称: | 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | 著者 | Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. | 登録日 | 2012-09-19 | 公開日 | 2013-03-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth. J.Med.Chem., 56, 2013
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4JTY
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![BU of 4jty by Molmil](/molmil-images/mine/4jty) | Crystal structure of HCV NS5B polymerase with COMPOUND 2 | 分子名称: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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3GMD
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![BU of 3gmd by Molmil](/molmil-images/mine/3gmd) | Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I | 分子名称: | 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Valeur, E, Lepifre, F, Roche, D, Christmann-Franck, S, Hillertz, P, Musil, D. | 登録日 | 2009-03-13 | 公開日 | 2010-11-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11 beta-hydroxysteroid dehydrogenase type I. Bioorg.Med.Chem.Lett., 22, 2012
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4JU2
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![BU of 4ju2 by Molmil](/molmil-images/mine/4ju2) | Crystal structure of hcv ns5b polymerase in complex with compound 12 | 分子名称: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JTW
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![BU of 4jtw by Molmil](/molmil-images/mine/4jtw) | Crystal structure of HCV NS5B polymerase in complex with coupound 1 | 分子名称: | 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JU1
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![BU of 4ju1 by Molmil](/molmil-images/mine/4ju1) | Crystal structure of hcv ns5b polymerase in complex with compound 6 | 分子名称: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JTZ
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![BU of 4jtz by Molmil](/molmil-images/mine/4jtz) | Crystal structure of hcv ns5b polymerase in complex with compound 4 | 分子名称: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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5LYG
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![BU of 5lyg by Molmil](/molmil-images/mine/5lyg) | CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 BOUND TO MALONATE | 分子名称: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, MALONATE ION | 著者 | Mohammed, F, Baker, A.T, Salim, M, Willcox, B.E. | 登録日 | 2016-09-28 | 公開日 | 2017-09-13 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | BTN3A1 Discriminates gamma delta T Cell Phosphoantigens from Nonantigenic Small Molecules via a Conformational Sensor in Its B30.2 Domain. ACS Chem. Biol., 12, 2017
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5LYK
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![BU of 5lyk by Molmil](/molmil-images/mine/5lyk) | CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 BOUND TO CITRATE | 分子名称: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, CITRATE ANION | 著者 | Mohammed, F, Baker, A.T, Salim, M, Willcox, B.E. | 登録日 | 2016-09-28 | 公開日 | 2017-09-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | BTN3A1 Discriminates gamma delta T Cell Phosphoantigens from Nonantigenic Small Molecules via a Conformational Sensor in Its B30.2 Domain. ACS Chem. Biol., 12, 2017
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8H73
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![BU of 8h73 by Molmil](/molmil-images/mine/8h73) | Crystal structure of antibody scFv against M2e Influenza peptide | 分子名称: | CITRATE ANION, Single Chain Variable Fragment | 著者 | Kumar, U, Madni, Z.K, Gaur, V, Salunke, D.M. | 登録日 | 2022-10-18 | 公開日 | 2023-08-02 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | A structure and knowledge-based combinatorial approach to engineering universal scFv antibodies against influenza M2 protein. J.Biomed.Sci., 30, 2023
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8H3B
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![BU of 8h3b by Molmil](/molmil-images/mine/8h3b) | Crystal structure of antibody scFv against M2e Influenza peptide | 分子名称: | GLYCEROL, Single Chain Variable Fragment | 著者 | Kumar, U, Madni, Z.K, Gaur, V, Salunke, D.M. | 登録日 | 2022-10-08 | 公開日 | 2023-08-02 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | A structure and knowledge-based combinatorial approach to engineering universal scFv antibodies against influenza M2 protein. J.Biomed.Sci., 30, 2023
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8H3C
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![BU of 8h3c by Molmil](/molmil-images/mine/8h3c) | Crystal structure of M2e Influenza peptide in complex with antibody scFv | 分子名称: | Matrix protein 2, Single Chain Variable Fragment | 著者 | Kumar, U, Madni, Z.K, Gaur, V, Salunke, D.M. | 登録日 | 2022-10-08 | 公開日 | 2023-08-02 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.43 Å) | 主引用文献 | A structure and knowledge-based combinatorial approach to engineering universal scFv antibodies against influenza M2 protein. J.Biomed.Sci., 30, 2023
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3DQS
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![BU of 3dqs by Molmil](/molmil-images/mine/3dqs) | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | 著者 | Igarashi, J, Li, H, Poulos, T.L. | 登録日 | 2008-07-09 | 公開日 | 2009-03-31 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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3DRR
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![BU of 3drr by Molmil](/molmil-images/mine/3drr) | HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e | 分子名称: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | 著者 | Yan, Y. | 登録日 | 2008-07-11 | 公開日 | 2008-10-14 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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2WFY
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![BU of 2wfy by Molmil](/molmil-images/mine/2wfy) | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | 分子名称: | ARG-ARG-B3L-PHE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | 著者 | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | 登録日 | 2009-04-15 | 公開日 | 2009-06-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design. Chemmedchem, 4, 2009
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2WHB
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![BU of 2whb by Molmil](/molmil-images/mine/2whb) | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | 分子名称: | ARG-ARG-L3O-PFF, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | 著者 | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | 登録日 | 2009-05-03 | 公開日 | 2009-06-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Truncation and optimisation of peptide inhibitors of cyclin-dependent kinase 2-cyclin a through structure-guided design. Chemmedchem, 4, 2009
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2WEV
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![BU of 2wev by Molmil](/molmil-images/mine/2wev) | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | 分子名称: | ARG-ARG-B3L-MEA, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ... | 著者 | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M. | 登録日 | 2009-04-01 | 公開日 | 2009-06-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design. Chemmedchem, 4, 2009
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3DQR
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![BU of 3dqr by Molmil](/molmil-images/mine/3dqr) | Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine, ... | 著者 | Igarashi, J, Li, H, Poulos, T.L. | 登録日 | 2008-07-09 | 公開日 | 2009-03-31 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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3DQT
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![BU of 3dqt by Molmil](/molmil-images/mine/3dqt) | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | 著者 | Igarashi, J, Li, H, Poulos, T.L. | 登録日 | 2008-07-09 | 公開日 | 2009-03-31 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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3DRS
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![BU of 3drs by Molmil](/molmil-images/mine/3drs) | HIV reverse transcriptase K103N mutant in complex with inhibitor R8D | 分子名称: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT | 著者 | Yan, Y, Prasad, S. | 登録日 | 2008-07-11 | 公開日 | 2008-10-14 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3DRP
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![BU of 3drp by Molmil](/molmil-images/mine/3drp) | HIV reverse transcriptase in complex with inhibitor R8e | 分子名称: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | 著者 | Yan, Y, Prasad, S. | 登録日 | 2008-07-11 | 公開日 | 2008-10-14 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3H23
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![BU of 3h23 by Molmil](/molmil-images/mine/3h23) | |
3H2E
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![BU of 3h2e by Molmil](/molmil-images/mine/3h2e) | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | 分子名称: | 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde, Dihydropteroate synthase, SULFATE ION | 著者 | Yun, M.-K, White, S.W. | 登録日 | 2009-04-14 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3H21
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![BU of 3h21 by Molmil](/molmil-images/mine/3h21) | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | 分子名称: | (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate synthase, SULFATE ION | 著者 | Yun, M.-K, White, S.W. | 登録日 | 2009-04-14 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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