7NC1
 
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7NCD
 | | Glutathione-S-transferase GliG mutant N27D | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Glutathione S-transferase GliG, ... | | 著者 | Groll, M, Huber, E.M. | | 登録日 | 2021-01-28 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5TV6
 | | A. aeolicus BioW with pimelate | | 分子名称: | 6-carboxyhexanoate--CoA ligase, PIMELIC ACID | | 著者 | Estrada, P, Manandhar, M, Dong, S.-H, Deveryshetty, J, Agarwal, V, Cronan, J.E, Nair, S.K. | | 登録日 | 2016-11-08 | | 公開日 | 2016-12-07 | | 最終更新日 | 2017-05-31 | | 実験手法 | X-RAY DIFFRACTION (2.456 Å) | | 主引用文献 | The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Nat. Chem. Biol., 13, 2017
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7NC8
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7NC6
 | | Glutathione-S-transferase GliG in complex with cyclo[L-Phe-L-Ser]-bis-glutathione-adduct | | 分子名称: | (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Groll, M, Huber, E.M. | | 登録日 | 2021-01-28 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NCO
 | | Glutathione-S-transferase GliG mutant K127R | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Glutathione S-transferase GliG | | 著者 | Groll, M, Huber, E.M. | | 登録日 | 2021-01-29 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NC5
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2O65
 | | Crystal structure of Pim1 with Pentahydroxyflavone | | 分子名称: | 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | 著者 | Holder, S, Zemskova, M, Zhang, C, Tabrizizad, M, Bremer, R, Neidigh, J.W, Lilly, M.B. | | 登録日 | 2006-12-06 | | 公開日 | 2007-02-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Characterization of a potent and selective small-molecule inhibitor of the PIM1 kinase.
Mol.Cancer Ther., 6, 2007
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6OPS
 | | HIV-1 Protease NL4-3 WT in complex with darunavir | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2019-04-25 | | 公開日 | 2019-09-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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2O64
 | | Crystal structure of Pim1 with Quercetagetin | | 分子名称: | 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | 著者 | Holder, S, Zemskova, M, Zhang, C, Tabrizizad, M, Bremer, R, Neidigh, J.W, Lilly, M.B. | | 登録日 | 2006-12-06 | | 公開日 | 2007-02-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Characterization of a potent and selective small-molecule inhibitor of the PIM1 kinase.
Mol.Cancer Ther., 6, 2007
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7NCN
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6OPW
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, V82F, I84V Mutant in complex with darunavir | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3, SULFATE ION | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2019-04-25 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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7NC3
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5TYS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142 | | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | 著者 | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2016-11-21 | | 公開日 | 2017-10-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.007 Å) | | 主引用文献 | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
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7NCP
 | | Glutathione-S-transferase GliG mutant K127A | | 分子名称: | 1,2-ETHANEDIOL, Glutathione S-transferase GliG, SODIUM ION | | 著者 | Groll, M, Huber, E.M. | | 登録日 | 2021-01-29 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6OXW
 | | HIV-1 Protease NL4-3 WT in Complex with LR-100 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | 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 (1.982 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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5U3U
 | | Human PPARdelta ligand-binding domain in complexed with specific agonist 5 | | 分子名称: | 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid, DI(HYDROXYETHYL)ETHER, Peroxisome proliferator-activated receptor delta, ... | | 著者 | Wu, C.-C, Baiga, T.J, Downes, M, La Clair, J.J, Atkins, A.R, Richard, S.B, Stockley-Noel, T.A, Bowman, M.E, Evans, R.M, Noel, J.P. | | 登録日 | 2016-12-03 | | 公開日 | 2017-03-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis for specific ligation of the peroxisome proliferator-activated receptor delta.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U44
 | | Human PPARdelta ligand-binding domain in complexed with specific agonist 13 | | 分子名称: | 6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid, Peroxisome proliferator-activated receptor delta, S-1,2-PROPANEDIOL, ... | | 著者 | Wu, C.-C, Baiga, T.J, Downes, M, La Clair, J.J, Atkins, A.R, Richard, S.B, Stockley-Noel, T.A, Bowman, M.E, Evans, R.M, Noel, J.P. | | 登録日 | 2016-12-03 | | 公開日 | 2017-03-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structural basis for specific ligation of the peroxisome proliferator-activated receptor delta.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6OQT
 | | E. coli ATP synthase State 1c | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | 著者 | Stewart, A.G, Sobti, M, Walshe, J.L. | | 登録日 | 2019-04-29 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Cryo-EM structures provide insight into how E. coli F1FoATP synthase accommodates symmetry mismatch.
Nat Commun, 11, 2020
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5U24
 | | X-ray structure of the WlaRG aminotransferase from campylobacter jejuni, K184A mutant in complex with TDP-Fuc3N | | 分子名称: | (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | | 登録日 | 2016-11-29 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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5U7O
 | | Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-626529 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom | | 分子名称: | 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione, 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 | Pancera, M, Lai, Y.-T, Kwong, P.D. | | 登録日 | 2016-12-12 | | 公開日 | 2017-08-30 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | | 主引用文献 | Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Nat. Chem. Biol., 13, 2017
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5U7M
 | | Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom | | 分子名称: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 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 | Pancera, M, Lai, Y.-T, Kwong, P.D. | | 登録日 | 2016-12-12 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.025 Å) | | 主引用文献 | Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Nat. Chem. Biol., 13, 2017
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6OVV
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2NV7
 | | Crystal Structure of Estrogen Receptor Beta Complexed with WAY-555 | | 分子名称: | 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME, Estrogen receptor beta, Nuclear receptor coactivator 1 | | 著者 | Mewshaw, R.E, Bowen, M.S, Harris, H.A, Xu, Z.B, Manas, E.S, Cohn, S.T, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2006-11-10 | | 公開日 | 2007-08-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives.
Bioorg.Med.Chem.Lett., 17, 2007
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6OU1
 | | Crystal Structure of the Computationally-derived 21-Variant of the Myocilin Olfactomedin Domain | | 分子名称: | CALCIUM ION, GLYCEROL, Myocilin, ... | | 著者 | Hill, S.E, Kwon, M.S, Lieberman, R.L. | | 登録日 | 2019-05-03 | | 公開日 | 2019-07-03 | | 最終更新日 | 2020-01-15 | | 実験手法 | X-RAY DIFFRACTION (1.878 Å) | | 主引用文献 | Stable calcium-free myocilin olfactomedin domain variants reveal challenges in differentiating between benign and glaucoma-causing mutations.
J.Biol.Chem., 294, 2019
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