7TN7
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5KF7
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6K3Y
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![BU of 6k3y by Molmil](/molmil-images/mine/6k3y) | G-quadruplex complex with cyclic dinucleotide 3'-3' cGAMP | 分子名称: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, DNA (5'-D(*TP*TP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*T)-3') | 著者 | Winnerdy, F.R, Heddi, B, Phan, A.T. | 登録日 | 2019-05-22 | 公開日 | 2020-01-15 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structures of a G-Quadruplex Bound to Linear- and Cyclic-Dinucleotides. J.Am.Chem.Soc., 141, 2019
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6TLL
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![BU of 6tll by Molmil](/molmil-images/mine/6tll) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT) | 分子名称: | 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | 著者 | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | 登録日 | 2019-12-03 | 公開日 | 2020-12-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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8BA6
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![BU of 8ba6 by Molmil](/molmil-images/mine/8ba6) | Structure of the FK1 domain of the FKBP51 G64S variant in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | 分子名称: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Meyners, C, Hausch, F. | 登録日 | 2022-10-11 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Binding pocket stabilization by high-throughput screening of yeast display libraries. Front Mol Biosci, 9, 2022
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6X4O
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![BU of 6x4o by Molmil](/molmil-images/mine/6x4o) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | 分子名称: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | 登録日 | 2020-05-22 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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2XN2
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![BU of 2xn2 by Molmil](/molmil-images/mine/2xn2) | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with galactose | 分子名称: | ALPHA-GALACTOSIDASE, GLYCEROL, IMIDAZOLE, ... | 著者 | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | 登録日 | 2010-07-30 | 公開日 | 2011-08-10 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding. J.Mol.Biol., 412, 2011
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6QSS
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![BU of 6qss by Molmil](/molmil-images/mine/6qss) | Crystal Structure of Ignicoccus islandicus malate dehydrogenase co-crystallized with 10 mM Tb-Xo4 | 分子名称: | CHLORIDE ION, Malate dehydrogenase, TERBIUM(III) ION, ... | 著者 | Roche, J, Girard, E, Madern, D. | 登録日 | 2019-02-21 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-24 | 実験手法 | SOLUTION SCATTERING (1.892 Å), X-RAY DIFFRACTION | 主引用文献 | The archaeal LDH-like malate dehydrogenase from Ignicoccus islandicus displays dual substrate recognition, hidden allostery and a non-canonical tetrameric oligomeric organization. J.Struct.Biol., 208, 2019
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8BDK
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8OQ7
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![BU of 8oq7 by Molmil](/molmil-images/mine/8oq7) | CryoEM structure of human rho1 GABAA receptor in complex with inhibitor TPMPA | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DECANE, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-11 | 公開日 | 2023-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | ELECTRON MICROSCOPY (2.2 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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7RAN
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![BU of 7ran by Molmil](/molmil-images/mine/7ran) | 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | 分子名称: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ... | 著者 | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | 登録日 | 2021-07-02 | 公開日 | 2022-07-06 | 最終更新日 | 2022-11-02 | 実験手法 | ELECTRON MICROSCOPY (3.45 Å) | 主引用文献 | Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature, 610, 2022
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5HZ5
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8SUA
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![BU of 8sua by Molmil](/molmil-images/mine/8sua) | Structure of M. baixiangningiae DarR-ligand complex | 分子名称: | 3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol, DarR | 著者 | Schumacher, M.A. | 登録日 | 2023-05-11 | 公開日 | 2023-11-01 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structures of the DarR transcription regulator reveal unique modes of second messenger and DNA binding. Nat Commun, 14, 2023
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6WO8
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![BU of 6wo8 by Molmil](/molmil-images/mine/6wo8) | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5-diphosphoinositol 1,3,4,6-tetrakisphosphate (5-PP-IP4), Mg, and Fluoride ion | 分子名称: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | 著者 | Zong, G.N, Wang, H.C, Shears, S.B. | 登録日 | 2020-04-24 | 公開日 | 2021-03-03 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1. Faseb J., 35, 2021
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7RMJ
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![BU of 7rmj by Molmil](/molmil-images/mine/7rmj) | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide | 分子名称: | CAPSID PROTEIN P24, CHLORIDE ION, IODIDE ION, ... | 著者 | Bester, S.M, Kvaratskhelia, M. | 登録日 | 2021-07-27 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir. Mbio, 13, 2022
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5KYJ
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![BU of 5kyj by Molmil](/molmil-images/mine/5kyj) | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | 分子名称: | (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole, Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta | 著者 | Chen, G, McKeever, B.M. | 登録日 | 2016-07-21 | 公開日 | 2016-09-21 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg.Med.Chem.Lett., 26, 2016
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5L09
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![BU of 5l09 by Molmil](/molmil-images/mine/5l09) | Crystal Structure of Quorum-Sensing Transcriptional Activator from Yersinia enterocolitica in complex with 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide | 分子名称: | 1,2-ETHANEDIOL, 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide, ACETIC ACID, ... | 著者 | Kim, Y, Chhor, G, Jedrzejczak, R, Winans, S.C, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2016-07-26 | 公開日 | 2016-09-07 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structure of Quorum-Sensing Transcriptional Activator from Yersinia enterocolitica To Be Published
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7Z57
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![BU of 7z57 by Molmil](/molmil-images/mine/7z57) | Crystal structure of Human Serum Albumin in complex with surfactant GenX (2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate) | 分子名称: | (2R)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Albumin, ... | 著者 | Liberi, S, Moro, G, Vascon, F, Linciano, S, De Toni, L, Angelin, A, Cendron, L. | 登録日 | 2022-03-08 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Investigation of the Interaction between Human Serum Albumin and Branched Short-Chain Perfluoroalkyl Compounds. Chem.Res.Toxicol., 35, 2022
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5KYA
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![BU of 5kya by Molmil](/molmil-images/mine/5kya) | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | 分子名称: | Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta, [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol | 著者 | Chen, G, McKeever, B.M. | 登録日 | 2016-07-21 | 公開日 | 2016-09-21 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.598 Å) | 主引用文献 | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg.Med.Chem.Lett., 26, 2016
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8TCX
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![BU of 8tcx by Molmil](/molmil-images/mine/8tcx) | Structure of PYCR1 complexed with 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid | 分子名称: | 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | 著者 | Tanner, J.J, Meeks, K.R. | 登録日 | 2023-07-02 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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6XYY
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![BU of 6xyy by Molmil](/molmil-images/mine/6xyy) | Update of ACHE FROM DROSOPHILA MELANOGASTER COMPLEX WITH TACRINE DERIVATIVE 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE, Acetylcholinesterase, ... | 著者 | Nachon, F, Sussman, J.L. | 登録日 | 2020-01-31 | 公開日 | 2020-03-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | A Second Look at the Crystal Structures ofDrosophila melanogasterAcetylcholinesterase in Complex with Tacrine Derivatives Provides Insights Concerning Catalytic Intermediates and the Design of Specific Insecticides. Molecules, 25, 2020
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8TCY
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![BU of 8tcy by Molmil](/molmil-images/mine/8tcy) | Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid | 分子名称: | 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ... | 著者 | Tanner, J.J, Meeks, K.R. | 登録日 | 2023-07-02 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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6MDU
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![BU of 6mdu by Molmil](/molmil-images/mine/6mdu) | Crystal structure of NDM-1 with compound 7 | 分子名称: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, GLYCEROL, Metallo-beta-lactamase type 2, ... | 著者 | Akhtar, A, Chen, Y. | 登録日 | 2018-09-05 | 公開日 | 2019-04-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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1EXJ
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![BU of 1exj by Molmil](/molmil-images/mine/1exj) | CRYSTAL STRUCTURE OF TRANSCRIPTION ACTIVATOR BMRR, FROM B. SUBTILIS, BOUND TO 21 BASE PAIR BMR OPERATOR AND TPP | 分子名称: | DNA (5'-D(*AP*CP*CP*CP*TP*CP*CP*CP*CP*TP*TP*AP*GP*GP*GP*GP*AP*GP*GP*GP*T)-3'), MULTIDRUG-EFFLUX TRANSPORTER REGULATOR, SODIUM ION, ... | 著者 | Zheleznova-Heldwein, E.E, Brennan, R.G. | 登録日 | 2000-05-02 | 公開日 | 2001-01-24 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Crystal structure of the transcription activator BmrR bound to DNA and a drug. Nature, 409, 2001
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7RWQ
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![BU of 7rwq by Molmil](/molmil-images/mine/7rwq) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one | 分子名称: | 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | 登録日 | 2021-08-20 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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