4SGB
 
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4RVK
 | | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | | 分子名称: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | | 著者 | Wiesmann, C, Wu, P. | | 登録日 | 2014-11-26 | | 公開日 | 2015-06-03 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
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4FE6
 | | Crystal Structure of HIV-1 Protease in Complex with an enamino-oxindole inhibitor | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, HIV protease | | 著者 | Silva, A.M, Eissenstat, M, Guerassina, T, Gulnik, S, Afonina, E, Yu, B, Erickson, J, Ludke, D, Yokoe, H. | | 登録日 | 2012-05-29 | | 公開日 | 2012-07-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Enamino-oxindole HIV protease inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3U89
 | | Crystal structure of one turn of g/c rich b-dna revisited | | 分子名称: | 5'-D(*CP*CP*AP*GP*GP*CP*CP*TP*GP*G) -3', MAGNESIUM ION | | 著者 | Maehigashi, T, Woods, K.K, Moulaei, T, Komeda, S, Williams, L.D. | | 登録日 | 2011-10-16 | | 公開日 | 2011-11-09 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (0.96 Å) | | 主引用文献 | B-DNA structure is intrinsically polymorphic: even at the level of base pair positions.
Nucleic Acids Res., 40, 2012
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3CP6
 | | Crystal structure of human farnesyl diphosphate synthase (T201A mutant) complexed with Mg and biphosphonate inhibitor | | 分子名称: | (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid), Farnesyl pyrophosphate synthetase, MAGNESIUM ION | | 著者 | Pilka, E.S, Dunford, J.E, Guo, K, Pike, A.C.W, von Delft, F, Barnett, B.L, Ebetino, F.H, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Russell, R.G.G, Oppermann, U, Structural Genomics Consortium (SGC) | | 登録日 | 2008-03-31 | | 公開日 | 2008-04-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Human farnesyl diphosphate synthase (T201A mutant) complexed with Mg and biphosphonate inhibitor.
To be Published
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2RQO
 | | Solution structure of Polytheonamide B | | 分子名称: | polytheonamide B | | 著者 | Hamada, N, Matsunaga, S, Fujiwara, M, Fujjita, K, Hirota, H, Schmucki, R, Guntert, P, Fusetani, N. | | 登録日 | 2009-09-03 | | 公開日 | 2010-09-15 | | 最終更新日 | 2023-11-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution Structure of Polytheonamide B, a Highly Cytotoxic Nonribosomal Polypeptide from Marine Sponge
J.Am.Chem.Soc., 2010
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1ERA
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4ONK
 | | [Leu-5]-Enkephalin mutant - YVVFL | | 分子名称: | [Leu-5]-Enkephalin mutant - YVVFL | | 著者 | Sangwan, S, Eisenberg, D, Sawaya, M.R, Do, T.D, Bowers, M.T, Lapointe, N.E, Teplow, D.B, Feinstein, S.C. | | 登録日 | 2014-01-28 | | 公開日 | 2014-07-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Factors that drive Peptide assembly from native to amyloid structures: experimental and theoretical analysis of [leu-5]-enkephalin mutants.
J.Phys.Chem.B, 118, 2014
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | 分子名称: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | 著者 | Schimpl, M. | | 登録日 | 2024-06-17 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.954 Å) | | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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7TB8
 | | Cryo-EM structure of SARS-CoV-2 spike in complex with antibodies B1-182.1 and A19-61.1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhou, T, Tsybovsky, T, Kwong, P.D. | | 登録日 | 2021-12-21 | | 公開日 | 2022-03-30 | | 最終更新日 | 2022-10-19 | | 実験手法 | ELECTRON MICROSCOPY (2.83 Å) | | 主引用文献 | Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | 分子名称: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | 著者 | Schimpl, M. | | 登録日 | 2024-06-17 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.786 Å) | | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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4OLR
 | | [Leu-5]-Enkephalin mutant - YVVFV | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, [Leu-5]-Enkephalin mutant - YVVFV | | 著者 | Sangwan, S, Eisenberg, D, Sawaya, M.R, Do, T.D, Bowers, M.T, Lapointe, N.E, Teplow, D.B, Feinstein, S.C. | | 登録日 | 2014-01-24 | | 公開日 | 2014-07-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Factors that drive Peptide assembly from native to amyloid structures: experimental and theoretical analysis of [leu-5]-enkephalin mutants.
J.Phys.Chem.B, 118, 2014
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4O8U
 | | Structure of PF2046 | | 分子名称: | Uncharacterized protein PF2046 | | 著者 | Su, J, Liu, Z.-J. | | 登録日 | 2013-12-30 | | 公開日 | 2014-04-30 | | 実験手法 | X-RAY DIFFRACTION (2.345 Å) | | 主引用文献 | Crystal structure of a novel non-Pfam protein PF2046 solved using low resolution B-factor sharpening and multi-crystal averaging methods
Protein Cell, 1, 2010
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1PBH
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7HIM
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) | | 分子名称: | 2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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7KXL
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | 分子名称: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXO
 | | BTK1 SOAKED WITH COMPOUND 24 | | 分子名称: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | 著者 | Viacava Follis, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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9ES7
 | | Cryo-EM structure of Spinacia oleracea cytochrome b6f complex with water molecules at 1.94 A resolution | | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | 著者 | Pietras, R, Pintscher, S, Mielecki, B, Szwalec, M, Wojcik-Augustyn, A, Indyka, P, Rawski, M, Koziej, L, Jaciuk, M, Wazny, G, Glatt, S, Osyczka, A. | | 登録日 | 2024-03-25 | | 公開日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (1.94 Å) | | 主引用文献 | Molecular basis of plastoquinone reduction in plant cytochrome b 6 f.
Nat.Plants, 2024
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9ES8
 | | Cryo-EM structure of Spinacia oleracea cytochrome b6f with decylplastoquinone bound at plastoquionol reduction site | | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | 著者 | Pietras, R, Pintscher, S, Mielecki, B, Szwalec, M, Wojcik-Augustyn, A, Indyka, P, Rawski, M, Koziej, L, Jaciuk, M, Wazny, G, Glatt, S, Osyczka, A. | | 登録日 | 2024-03-25 | | 公開日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (2.24 Å) | | 主引用文献 | Molecular basis of plastoquinone reduction in plant cytochrome b 6 f.
Nat.Plants, 2024
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9ES9
 | | Cryo-EM structure of Spinacia oleracea cytochrome b6f complex with inhibitor DBMIB bound at plastoquinol oxidation site | | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE, ... | | 著者 | Pietras, R, Pintscher, S, Mielecki, B, Szwalec, M, Wojcik-Augustyn, A, Indyka, P, Rawski, M, Koziej, L, Jaciuk, M, Wazny, G, Glatt, S, Osyczka, A. | | 登録日 | 2024-03-25 | | 公開日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (2.33 Å) | | 主引用文献 | Molecular basis of plastoquinone reduction in plant cytochrome b 6 f.
Nat.Plants, 2024
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6TP8
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1PBA
 | | THE NMR STRUCTURE OF THE ACTIVATION DOMAIN ISOLATED FROM PORCINE PROCARBOXYPEPTIDASE B | | 分子名称: | PROCARBOXYPEPTIDASE B | | 著者 | Vendrell, J, Wider, G, Billeter, M, Aviles, F.X, Wuthrich, K. | | 登録日 | 1991-11-18 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The NMR structure of the activation domain isolated from porcine procarboxypeptidase B.
EMBO J., 10, 1991
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6NZ7
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5BTL
 | | Crystal structure of a topoisomerase II complex | | 分子名称: | 1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA gyrase subunit A, DNA gyrase subunit B, ... | | 著者 | Blower, T.R, Williamson, B.H, Kerns, R.J, Berger, J.M. | | 登録日 | 2015-06-03 | | 公開日 | 2016-03-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Crystal structure and stability of gyrase-fluoroquinolone cleaved complexes from Mycobacterium tuberculosis.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8PN9
 | | Structure of human oligosaccharyltransferase OST-A complex bound to NGI-1 | | 分子名称: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, ... | | 著者 | Ramirez, A.S, Kowal, J, Locher, K.P. | | 登録日 | 2023-06-30 | | 公開日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (3.61 Å) | | 主引用文献 | Positive selection CRISPR screens reveal a druggable pocket in an oligosaccharyltransferase required for inflammatory signaling to NF-kappa B.
Cell, 187, 2024
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