6ZZW
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![BU of 6zzw by Molmil](/molmil-images/mine/6zzw) | Structure of the N terminal domain of Bc2L-C lectin (1-131) in complex with Globo H (H-type 3) and CAS No 912569-62-1 | 分子名称: | Lectin, SODIUM ION, [3-(2-methylimidazol-1-yl)phenyl]methanamine, ... | 著者 | Lal, K, Bermeo, R, Imberty, A, Varrot, A. | 登録日 | 2020-08-05 | 公開日 | 2021-04-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia cenocepacia*. Chemistry, 27, 2021
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6OJC
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7OU8
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![BU of 7ou8 by Molmil](/molmil-images/mine/7ou8) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | 著者 | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | 登録日 | 2021-06-11 | 公開日 | 2022-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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6X5M
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![BU of 6x5m by Molmil](/molmil-images/mine/6x5m) | Crystal structure of a stabilized PAN ENE bimolecular triplex with a GC-clamped polyA tail, in complex with Fab-BL-3,6. | 分子名称: | Heavy chain Fab Bl-3 6, Light chain Fab BL-3 6, SULFATE ION, ... | 著者 | Swain, M, Li, M, Wlodawer, A, Le Grice, S.F.J. | 登録日 | 2020-05-26 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Dynamic bulge nucleotides in the KSHV PAN ENE triple helix provide a unique binding platform for small molecule ligands. Nucleic Acids Res., 49, 2021
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7OU6
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![BU of 7ou6 by Molmil](/molmil-images/mine/7ou6) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | 分子名称: | Protein O-GlcNAcase, ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide | 著者 | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | 登録日 | 2021-06-11 | 公開日 | 2022-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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6OS0
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![BU of 6os0 by Molmil](/molmil-images/mine/6os0) | Structure of synthetic nanobody-stabilized angiotensin II type 1 receptor bound to angiotensin II | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensinogen, CHLORIDE ION, ... | 著者 | Wingler, L.M, Staus, D.P, Skiba, M.A, McMahon, C, Kleinhenz, A.L.W, Lefkowitz, R.J, Kruse, A.C. | 登録日 | 2019-05-01 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Angiotensin and biased analogs induce structurally distinct active conformations within a GPCR. Science, 367, 2020
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6OKG
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![BU of 6okg by Molmil](/molmil-images/mine/6okg) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16-crypto Acyl Carrier Protein, AcpP | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, Acyl carrier protein, N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | 著者 | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | 登録日 | 2019-04-12 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Gating mechanism of elongating beta-ketoacyl-ACP synthases. Nat Commun, 11, 2020
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7MGQ
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![BU of 7mgq by Molmil](/molmil-images/mine/7mgq) | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans | 分子名称: | 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase, MAGNESIUM ION | 著者 | Wizrah, M.S, Chua, S.M.H, Luo, Z, Manik, M.K, Pan, M, Whyte, J.M, Robertson, A.B, Kappler, U, Kobe, B, Fraser, J.A. | 登録日 | 2021-04-13 | 公開日 | 2022-04-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans. J.Biol.Chem., 298, 2022
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6OPE
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![BU of 6ope by Molmil](/molmil-images/mine/6ope) | Crystal structure of tRNA^ Ala(GGC) U32-A38 bound to near-cognate 70S A site | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | 著者 | Nguyen, H.A, Sunita, S, Dunham, C.M. | 登録日 | 2019-04-24 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Disruption of evolutionarily correlated tRNA elements impairs accurate decoding. Proc.Natl.Acad.Sci.USA, 117, 2020
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6ODB
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![BU of 6odb by Molmil](/molmil-images/mine/6odb) | Crystal structure of HDAC8 in complex with compound 3 | 分子名称: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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8E5U
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![BU of 8e5u by Molmil](/molmil-images/mine/8e5u) | Co-crystal structure of Chaetomium glucosidase with compound 9 | 分子名称: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-22 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3J
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![BU of 8e3j by Molmil](/molmil-images/mine/8e3j) | Co-crystal structure of Chaetomium glucosidase with compound 4 | 分子名称: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-17 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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6OY1
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![BU of 6oy1 by Molmil](/molmil-images/mine/6oy1) | HIV-1 Protease NL4-3 WT in Complex with LR2-26 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2019-05-14 | 公開日 | 2019-08-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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8E3P
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![BU of 8e3p by Molmil](/molmil-images/mine/8e3p) | Co-crystal structure of Chaetomium glucosidase with compound 5 | 分子名称: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-17 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4Z
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![BU of 8e4z by Molmil](/molmil-images/mine/8e4z) | Co-crystal structure of Chaetomium glucosidase with compound 8 | 分子名称: | (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-19 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8ECW
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![BU of 8ecw by Molmil](/molmil-images/mine/8ecw) | Co-crystal structure of Chaetomium glucosidase with compound 11 | 分子名称: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-09-02 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8Y85
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![BU of 8y85 by Molmil](/molmil-images/mine/8y85) | Human AE3 with NaHCO3- and DIDS | 分子名称: | 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}, Anion exchange protein 3, BICARBONATE ION | 著者 | Jian, L, Zhang, Q, Yao, D, Wang, Q, Xia, Y, Qin, A, Cao, Y. | 登録日 | 2024-02-05 | 公開日 | 2024-07-31 | 実験手法 | ELECTRON MICROSCOPY (2.73 Å) | 主引用文献 | The structural insight into the functional modulation of human anion exchanger 3 Nat Commun, 15, 2024
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6O5G
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![BU of 6o5g by Molmil](/molmil-images/mine/6o5g) | Calmodulin in complex with isomalbrancheamide D | 分子名称: | (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | 著者 | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | 登録日 | 2019-03-02 | 公開日 | 2019-08-07 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe. Proc.Natl.Acad.Sci.USA, 116, 2019
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7MN0
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6ZTD
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6O6N
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![BU of 6o6n by Molmil](/molmil-images/mine/6o6n) | Structure of the regulator FasR from Mycobacterium tuberculosis in complex with C20-CoA | 分子名称: | Arachinoyl-CoA, CHLORIDE ION, TetR family transcriptional regulator | 著者 | Larrieux, N, Trajtenberg, F, Lara, J, Gramajo, H, Buschiazzo, A. | 登録日 | 2019-03-07 | 公開日 | 2020-03-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Mycobacterium tuberculosis FasR senses long fatty acyl-CoA through a tunnel and a hydrophobic transmission spine. Nat Commun, 11, 2020
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9B12
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8E4I
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![BU of 8e4i by Molmil](/molmil-images/mine/8e4i) | Co-crystal structure of Chaetomium glucosidase with compound 6 | 分子名称: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-18 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E6G
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![BU of 8e6g by Molmil](/molmil-images/mine/8e6g) | Co-crystal structure of Chaetomium glucosidase with compound 10 | 分子名称: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2022-08-22 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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7OQ6
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![BU of 7oq6 by Molmil](/molmil-images/mine/7oq6) | Crystal structure of cytochrome P450 Sas16 from Streptomyces asterosporus | 分子名称: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, THIOCYANATE ION | 著者 | Zhang, L, Zhang, S, Bechthold, A, Einsle, O. | 登録日 | 2021-06-02 | 公開日 | 2022-06-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | P450-mediated dehydrotyrosine formation during WS9326 biosynthesis proceeds via dehydrogenation of a specific acylated dipeptide substrate. Acta Pharm Sin B, 13, 2023
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