5VEA
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7PT1
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7PT2
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7PT3
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5VDH
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![BU of 5vdh by Molmil](/molmil-images/mine/5vdh) | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin | 分子名称: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Shaffer, P.L, Huang, X, Chen, H. | 登録日 | 2017-04-03 | 公開日 | 2017-05-24 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin. Structure, 25, 2017
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7PU7
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![BU of 7pu7 by Molmil](/molmil-images/mine/7pu7) | DNA polymerase from M. tuberculosis | 分子名称: | DNA polymerase III subunit alpha, Template, ZINC ION, ... | 著者 | Borsellini, A, Lamers, M.H. | 登録日 | 2021-09-28 | 公開日 | 2022-02-23 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | DNA-Dependent Binding of Nargenicin to DnaE1 Inhibits Replication in Mycobacterium tuberculosis. Acs Infect Dis., 8, 2022
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7R4E
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![BU of 7r4e by Molmil](/molmil-images/mine/7r4e) | RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-08 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.00001168 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R2F
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![BU of 7r2f by Molmil](/molmil-images/mine/7r2f) | Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-04 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7Q5H
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![BU of 7q5h by Molmil](/molmil-images/mine/7q5h) | Keap1 compound complex | 分子名称: | (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Johansson, P. | 登録日 | 2021-11-03 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7R3C
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![BU of 7r3c by Molmil](/molmil-images/mine/7r3c) | VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-07 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.40000415 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R0A
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![BU of 7r0a by Molmil](/molmil-images/mine/7r0a) | Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-01 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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5WGU
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![BU of 5wgu by Molmil](/molmil-images/mine/5wgu) | Crystal Structure of MalA' E494D, premalbrancheamide complex | 分子名称: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | 著者 | Fraley, A.E, Smith, J.L. | 登録日 | 2017-07-14 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.052 Å) | 主引用文献 | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGV
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![BU of 5wgv by Molmil](/molmil-images/mine/5wgv) | Crystal Structure of MalA' C112S/C128S, premalbrancheamide complex | 分子名称: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | 著者 | Fraley, A.E, Smith, J.L. | 登録日 | 2017-07-14 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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4K4Q
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![BU of 4k4q by Molmil](/molmil-images/mine/4k4q) | TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site | 分子名称: | 3-bromo-2,6-dimethoxybenzoic acid, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | 著者 | Tiefenbrunn, T, Stout, C.D. | 登録日 | 2013-04-12 | 公開日 | 2013-09-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease. Chem.Biol.Drug Des., 83, 2014
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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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4FGY
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![BU of 4fgy by Molmil](/molmil-images/mine/4fgy) | Identification of a unique PPAR ligand with an unexpected binding mode and antibetic activity | 分子名称: | (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | 著者 | Wang, R, Li, Y. | 登録日 | 2012-06-05 | 公開日 | 2013-03-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | 主引用文献 | Identification of the antibiotic ionomycin as an unexpected peroxisome proliferator-activated receptor Gamma (PPAR-gamma) ligand with a unique binding mode and effective glucose-lowering activity in a mouse model of diabetes. Diabetologia, 56, 2013
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4JPM
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7SHN
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![BU of 7shn by Molmil](/molmil-images/mine/7shn) | Cryo-EM structure of oleoyl-CoA-bound human peroxisomal fatty acid transporter ABCD1 | 分子名称: | ATP-binding cassette sub-family D member 1, 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) | 著者 | Wang, R, Li, X. | 登録日 | 2021-10-09 | 公開日 | 2021-11-03 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Structural basis of acyl-CoA transport across the peroxisomal membrane by human ABCD1. Cell Res., 32, 2022
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5UL0
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![BU of 5ul0 by Molmil](/molmil-images/mine/5ul0) | S. CEREVISIAE CYP51 COMPLEXED WITH VT-1161 | 分子名称: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ... | 著者 | Tyndall, J.D, Keniya, M.V, Sabherwal, M, Monk, B.C. | 登録日 | 2017-01-23 | 公開日 | 2017-02-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Azole Resistance Reduces Susceptibility to the Tetrazole Antifungal VT-1161. Antimicrob.Agents Chemother., 63, 2019
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7SHE
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![BU of 7she by Molmil](/molmil-images/mine/7she) | Cryo-EM structure of human GPR158 | 分子名称: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, ... | 著者 | Patil, D.N, Singh, S, Singh, A.K, Martemyanov, K.A. | 登録日 | 2021-10-08 | 公開日 | 2021-12-01 | 最終更新日 | 2022-01-19 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Cryo-EM structure of human GPR158 receptor coupled to the RGS7-G beta 5 signaling complex. Science, 375, 2022
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4GS6
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![BU of 4gs6 by Molmil](/molmil-images/mine/4gs6) | Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol | 分子名称: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, 1,2-ETHANEDIOL, Tak1-Tab1 fusion protein | 著者 | Larsen, N.A, Ferguson, A.D, Wu, J. | 登録日 | 2012-08-27 | 公開日 | 2013-01-23 | 最終更新日 | 2017-08-02 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mechanism and In Vitro Pharmacology of TAK1 Inhibition by (5Z)-7-Oxozeaenol. Acs Chem.Biol., 8, 2013
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4L0L
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![BU of 4l0l by Molmil](/molmil-images/mine/4l0l) | Crystal structure of P.aeruginosa PBP3 in complex with compound 4 | 分子名称: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3 | 著者 | Han, S, Marr, E.S. | 登録日 | 2013-05-31 | 公開日 | 2013-08-21 | 最終更新日 | 2014-01-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Pyridone-conjugated monobactam antibiotics with gram-negative activity. J.Med.Chem., 56, 2013
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5WGS
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![BU of 5wgs by Molmil](/molmil-images/mine/5wgs) | Crystal Structure of MalA' H253F, premalbrancheamide complex | 分子名称: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | 著者 | Fraley, A.E, Smith, J.L. | 登録日 | 2017-07-14 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5WGX
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![BU of 5wgx by Molmil](/molmil-images/mine/5wgx) | Crystal Structure of MalA' H253A, malbrancheamide B complex | 分子名称: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | 著者 | Fraley, A.E, Smith, J.L. | 登録日 | 2017-07-14 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.973 Å) | 主引用文献 | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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4FFG
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![BU of 4ffg by Molmil](/molmil-images/mine/4ffg) | Crystal Structure of Levan Fructotransferase from Arthrobacter ureafaciens in complex with DFA-IV | 分子名称: | (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol, Levan fructotransferase, beta-D-fructofuranose-(2-6)-beta-D-fructofuranose | 著者 | Park, J, Rhee, S. | 登録日 | 2012-06-01 | 公開日 | 2012-07-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural and functional basis for substrate specificity and catalysis of levan fructotransferase. J.Biol.Chem., 287, 2012
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