6MIY
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![BU of 6miy by Molmil](/molmil-images/mine/6miy) | Crystal structure of the mCD1d/xxa (JJ239)/iNKTCR ternary complex | 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, Antigen-presenting glycoprotein CD1d1, ... | 著者 | Zajonc, D.M, Bitra, A, Janssens, J. | 登録日 | 2018-09-20 | 公開日 | 2019-01-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies. ChemMedChem, 14, 2019
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6MJJ
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![BU of 6mjj by Molmil](/molmil-images/mine/6mjj) | Crystal structure of the mCD1d/xxm (JJ290) /iNKTCR ternary complex | 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 | Zajonc, D.M, Bitra, A, Janssens, J. | 登録日 | 2018-09-21 | 公開日 | 2019-01-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies. ChemMedChem, 14, 2019
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4Q1B
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4Q19
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![BU of 4q19 by Molmil](/molmil-images/mine/4q19) | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL} | 分子名称: | 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | 著者 | Nomme, J, Lavie, A. | 登録日 | 2014-04-03 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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1CPG
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3MA7
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![BU of 3ma7 by Molmil](/molmil-images/mine/3ma7) | Crystal structure of Cardiolipin bound to mouse CD1D | 分子名称: | (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zajonc, D.M. | 登録日 | 2010-03-23 | 公開日 | 2011-03-16 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Cardiolipin Binds to CD1d and Stimulates CD1d-Restricted {gamma}{delta} T Cells in the Normal Murine Repertoire. J.Immunol., 186, 2011
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6MNH
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![BU of 6mnh by Molmil](/molmil-images/mine/6mnh) | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | 著者 | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | 登録日 | 2018-10-01 | 公開日 | 2019-03-27 | 最終更新日 | 2019-11-13 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Idea2Data: Toward a New Paradigm for Drug Discovery. Acs Med.Chem.Lett., 10, 2019
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4FZ3
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![BU of 4fz3 by Molmil](/molmil-images/mine/4fz3) | Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | 分子名称: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | 著者 | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | 登録日 | 2012-07-06 | 公開日 | 2013-03-20 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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4QO8
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![BU of 4qo8 by Molmil](/molmil-images/mine/4qo8) | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | 分子名称: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Eigenbrot, C, Ultsch, M. | 登録日 | 2014-06-19 | 公開日 | 2014-07-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | 主引用文献 | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 24, 2014
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4Q1E
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![BU of 4q1e by Molmil](/molmil-images/mine/4q1e) | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | 分子名称: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, ... | 著者 | Nomme, J, Lavie, A. | 登録日 | 2014-04-03 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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4G74
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![BU of 4g74 by Molmil](/molmil-images/mine/4g74) | Crystal structure of NDH with Quinone | 分子名称: | 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | 著者 | Li, W, Feng, Y, Ge, J, Yang, M. | 登録日 | 2012-07-19 | 公開日 | 2012-10-24 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Structural insight into the type-II mitochondrial NADH dehydrogenases. Nature, 491, 2012
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4Q1A
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![BU of 4q1a by Molmil](/molmil-images/mine/4q1a) | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol} | 分子名称: | 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | 著者 | Nomme, J, Lavie, A. | 登録日 | 2014-04-03 | 公開日 | 2015-02-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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4QO7
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4Q18
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![BU of 4q18 by Molmil](/molmil-images/mine/4q18) | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol] | 分子名称: | 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | 著者 | Nomme, J, Lavie, A. | 登録日 | 2014-04-03 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014
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6NCN
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6NCO
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![BU of 6nco by Molmil](/molmil-images/mine/6nco) | Fragment-based Discovery of an apoE4 Stabilizer | 分子名称: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | 著者 | Jakob, C.G, Qiu, W. | 登録日 | 2018-12-11 | 公開日 | 2019-04-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.707 Å) | 主引用文献 | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NYP
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![BU of 6nyp by Molmil](/molmil-images/mine/6nyp) | Crystal structure of UL144/BTLA complex | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, B- and T-lymphocyte attenuator, GLYCEROL, ... | 著者 | Aruna, B, Zajonc, D.M, Doukov, T. | 登録日 | 2019-02-11 | 公開日 | 2019-05-29 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure of human cytomegalovirus UL144, an HVEM orthologue, bound to the B and T cell lymphocyte attenuator. J.Biol.Chem., 294, 2019
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7TTD
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![BU of 7ttd by Molmil](/molmil-images/mine/7ttd) | Tubulin-RB3_SLD in complex with compound 12e | 分子名称: | 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2022-02-01 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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7TTF
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![BU of 7ttf by Molmil](/molmil-images/mine/7ttf) | Tubulin-RB3_SLD in complex with compound 12k | 分子名称: | 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2022-02-01 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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7TTE
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![BU of 7tte by Molmil](/molmil-images/mine/7tte) | Tubulin-RB3_SLD in complex with compound 12j | 分子名称: | 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2022-02-01 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo. Acs Pharmacol Transl Sci, 6, 2023
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6K1H
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![BU of 6k1h by Molmil](/molmil-images/mine/6k1h) | Structure of membrane protein | 分子名称: | PTS mannose transporter subunit IID, PTS system mannose-specific EIIC component, alpha-D-mannopyranose | 著者 | Wang, J.W, Zeng, J.W. | 登録日 | 2019-05-10 | 公開日 | 2019-07-10 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.52 Å) | 主引用文献 | Structure of the mannose transporter of the bacterial phosphotransferase system. Cell Res., 29, 2019
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1HVU
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![BU of 1hvu by Molmil](/molmil-images/mine/1hvu) | |
7DNC
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![BU of 7dnc by Molmil](/molmil-images/mine/7dnc) | Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | 分子名称: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | 著者 | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | 登録日 | 2020-12-09 | 公開日 | 2021-05-05 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65, 2022
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6OHU
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![BU of 6ohu by Molmil](/molmil-images/mine/6ohu) | Structure of EBP and tamoxifen | 分子名称: | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 著者 | Long, T, Li, X. | 登録日 | 2019-04-06 | 公開日 | 2019-06-19 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (3.526 Å) | 主引用文献 | Structural basis for human sterol isomerase in cholesterol biosynthesis and multidrug recognition. Nat Commun, 10, 2019
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5FEJ
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![BU of 5fej by Molmil](/molmil-images/mine/5fej) | CopM in the Cu(I)-bound form | 分子名称: | COPPER (I) ION, CopM | 著者 | Zhao, S, Wang, X, Liu, L. | 登録日 | 2015-12-17 | 公開日 | 2016-09-07 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM. Acta Crystallogr D Struct Biol, 72, 2016
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