8XXW
 
 | | Fab M2-7 complexed with SARS-Cov2 RBD and human ACE2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, M2-7-Heavy chain, M2-7-Light chain, ... | | 著者 | Liu, C, Xie, Y. | | 登録日 | 2024-01-19 | | 公開日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.03 Å) | | 主引用文献 | Mosaic RBD nanoparticle elicits immunodominant antibody responses across sarbecoviruses.
Cell Rep, 43, 2024
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8UWL
 | | 5-HT2AR bound to Lisuride 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: | 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | | 登録日 | 2023-11-06 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-07-03 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
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6I1J
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8V6U
 | | 5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking | | 分子名称: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ... | | 著者 | Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L. | | 登録日 | 2023-12-03 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-07-03 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
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8Y2H
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8TV7
 | | SARS-CoV-2 Mac1 in complex with MDOLL-0229 | | 分子名称: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, GLYCEROL, Papain-like protease nsp3 | | 著者 | Wazir, S, Maksimainen, M, Lehtio, L. | | 登録日 | 2023-08-17 | | 公開日 | 2024-04-24 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
J.Med.Chem., 67, 2024
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5L3U
 | | Thermolysin in complex with JC149 (MPD cryo protectant) | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-05-24 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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8W86
 | | HLA-DQ2.5-B/C hordein peptide in complex with DQN0385AE02 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0385AE02 Fab heavy chain, DQN0385AE02 Fab light chain, ... | | 著者 | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | 登録日 | 2023-08-31 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.236 Å) | | 主引用文献 | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8UTX
 | | Solution structure of a 12-mer peptide bearing a bicyclic Asx motif mimic (BAMM) as a synthetic N-cap | | 分子名称: | 1,3,5-tris(bromomethyl)benzene, TRP-CYS-ASP-ALA-ALA-CYS-CYS-ALA-ALA-ALA-LYS-ALA-NH2 peptide | | 著者 | Mi, T.X, Burgess, K. | | 登録日 | 2023-10-31 | | 公開日 | 2024-06-05 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Bioinformatics leading to conveniently accessible, helix enforcing, bicyclic ASX motif mimics (BAMMs).
Nat Commun, 15, 2024
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8W85
 | | HLA-DQ2.5-gamma2 gliadin peptide in complex with DQN0385AE01 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0385AE01 Fab heavy chain, DQN0385AE01 Fab light chain, ... | | 著者 | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | 登録日 | 2023-08-31 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.769 Å) | | 主引用文献 | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8W84
 | | HLA-DQ2.5-alpha2 gliadin peptide in complex with DQN0344AE02 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0344AE02 Fab heavy chain, DQN0344AE02 Fab light chain, ... | | 著者 | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | 登録日 | 2023-08-31 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.105 Å) | | 主引用文献 | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8W83
 | | HLA-DQ2.5-alpha1 gliadin peptide in complex with DQN0344AE02 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0344AE02 Fab heavy chain, DQN0344AE02 Fab light chain, ... | | 著者 | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | 登録日 | 2023-08-31 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.818 Å) | | 主引用文献 | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8X3A
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8X39
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6OL6
 | | Structure of iglb12 scFv in complex with anti-idiotype ib2 Fab | | 分子名称: | CHLORIDE ION, ib2 Heavy Chain, ib2 Light Chain, ... | | 著者 | Weidle, C, Pancera, M, Gewe, M. | | 登録日 | 2019-04-15 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Detection and activation of HIV broadly neutralizing antibody precursor B cells using anti-idiotypes.
J.Exp.Med., 216, 2019
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6IBY
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6 | | 分子名称: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | 著者 | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | 登録日 | 2018-12-01 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
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6OL5
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7VDQ
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | | 分子名称: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | | 著者 | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | 登録日 | 2021-09-07 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | | 主引用文献 | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDS
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | | 分子名称: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | | 著者 | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | 登録日 | 2021-09-07 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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6O5J
 | | Crystal Structure of DAD2 bound to quinazolinone derivative | | 分子名称: | 1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Hamiaux, C. | | 登録日 | 2019-03-03 | | 公開日 | 2019-06-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Chemical synthesis and characterization of a new quinazolinedione competitive antagonist for strigolactone receptors with an unexpected binding mode.
Biochem.J., 476, 2019
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7VDR
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | | 分子名称: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | | 著者 | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | 登録日 | 2021-09-07 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDP
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | | 著者 | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | 登録日 | 2021-09-07 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDU
 | | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | | 分子名称: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | | 著者 | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | 登録日 | 2021-09-07 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VPC
 | | Neryl diphosphate synthase from Solanum lycopersicum | | 分子名称: | 1,2-ETHANEDIOL, D-MALATE, Neryl-diphosphate synthase 1 | | 著者 | Imaizumi, R, Misawa, S, Takeshita, K, Sakai, N, Yamamoto, M, Kataoka, K, Nakayama, T, Takahashi, S, Yamashita, S. | | 登録日 | 2021-10-15 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Structure-based engineering of a short-chain cis-prenyltransferase to biosynthesize nonnatural all-cis-polyisoprenoids: molecular mechanisms for primer substrate recognition and ultimate product chain-length determination.
Febs J., 289, 2022
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6IC0
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4 | | 分子名称: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | 著者 | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | 登録日 | 2018-12-01 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
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