5F4L
| HIV-1 gp120 complex with JP-III-048 | 分子名称: | ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | 著者 | Liang, S, Hendrickson, W.A. | 登録日 | 2015-12-03 | 公開日 | 2016-03-30 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition. Acs Med.Chem.Lett., 7, 2016
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4P6G
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5D3C
| Crystal structure of a double mutant catalytic domain of Human MMP12 in complex with an hydroxamate analogue of RXP470 | 分子名称: | CALCIUM ION, Macrophage metalloelastase, N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine, ... | 著者 | Rouanet-Mehouas, C, Devel, L, Dive, V, Stura, E.A. | 登録日 | 2015-08-06 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.314 Å) | 主引用文献 | Zinc-Metalloproteinase Inhibitors: Evaluation of the Complex Role Played by the Zinc-Binding Group on Potency and Selectivity. J. Med. Chem., 60, 2017
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7TTX
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7TTY
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5D7R
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | 登録日 | 2015-08-14 | 公開日 | 2015-11-18 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5Y6E
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6SP4
| KEAP1 IN COMPLEX WITH COMPOUND 23 | 分子名称: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide, Kelch-like ECH-associated protein 1 | 著者 | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | 登録日 | 2019-08-30 | 公開日 | 2020-06-03 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. Acs Med.Chem.Lett., 11, 2020
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4PIS
| Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor | 分子名称: | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide, PVI, Protease | 著者 | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | 登録日 | 2014-05-09 | 公開日 | 2014-09-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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6UJI
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7T6G
| Truncated Ac-AIP-2 | 分子名称: | Truncated Ac-AIP-2 | 著者 | Daly, N.L, Cobos, C. | 登録日 | 2021-12-13 | 公開日 | 2022-10-19 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Peptides derived from hookworm anti-inflammatory proteins suppress inducible colitis in mice and inflammatory cytokine production by human cells. Front Med (Lausanne), 9, 2022
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4PIQ
| Crystal structure of human adenovirus 8 protease with a nitrile inhibitor | 分子名称: | N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide, PVI, Protease | 著者 | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | 登録日 | 2014-05-09 | 公開日 | 2014-09-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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8E2D
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8E2G
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8E2E
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8E2I
| Cryo-EM structure of BIRC6/Smac | 分子名称: | Baculoviral IAP repeat-containing protein 6, Diablo IAP-binding mitochondrial protein | 著者 | Hunkeler, M, Fischer, E.S. | 登録日 | 2022-08-15 | 公開日 | 2023-02-15 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (3.04 Å) | 主引用文献 | Structures of BIRC6-client complexes provide a mechanism of SMAC-mediated release of caspases. Science, 379, 2023
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8E2F
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8E2H
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6I3I
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6R7J
| Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6R7K
| Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F, von Berg, S. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6THV
| X-ray structure of the Danio rerio histone deacetylase 6 (HDAC6; catalytic domain 2) in complex with Tubastatin A | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Barinka, C, Motlova, L, Svoboda, M. | 登録日 | 2019-11-21 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Structural and in Vivo Characterization of Tubastatin A, a Widely Used Histone Deacetylase 6 Inhibitor. Acs Med.Chem.Lett., 11, 2020
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5BOO
| Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | 分子名称: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | 著者 | Phillips, M, Deng, X, Tomchick, D. | 登録日 | 2015-05-27 | 公開日 | 2015-07-29 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med, 7, 2015
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6R7A
| Ligand complex of RORg LBD | 分子名称: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-28 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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5C0S
| Crystal structure of a generation 4 influenza hemagglutinin stabilized stem in complex with the broadly neutralizing antibody CR6261 | 分子名称: | CR6261 antibody heavy chain, CR6261 antibody light chain, Hemagglutinin, ... | 著者 | Boyington, J.C, Kwong, P.D, Nabel, G.J, Mascola, J.R. | 登録日 | 2015-06-12 | 公開日 | 2015-09-02 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (4.3 Å) | 主引用文献 | Hemagglutinin-stem nanoparticles generate heterosubtypic influenza protection. Nat. Med., 21, 2015
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