1F0E
 
 | | Cecropin A(1-8)-magainin 2(1-12) modified gig to P in dodecylphosphocholine micelles | | 分子名称: | CECROPIN A-MAGAININ 2 HYBRID PEPTIDE | | 著者 | Oh, D, Shin, S.Y, Lee, S, Kim, Y. | | 登録日 | 2000-05-16 | | 公開日 | 2000-06-14 | | 最終更新日 | 2024-10-30 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Role of the hinge region and the tryptophan residue in the synthetic antimicrobial peptides, cecropin A(1-8)-magainin 2(1-12) and its analogues, on their antibiotic activities and structures.
Biochemistry, 39, 2000
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8CHJ
 | | Human FKBP12 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one | | 分子名称: | (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Meyners, C, Purder, P.L, Hausch, F. | | 登録日 | 2023-02-08 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | | 主引用文献 | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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5O80
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7ARW
 | | Structure of human ARH3 E41A bound to alpha-NAD+ and magnesium | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, ADP-ribose glycohydrolase ARH3, ... | | 著者 | Rack, J.G.M, Zorzini, V, Ahel, I. | | 登録日 | 2020-10-26 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Nat Commun, 12, 2021
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8JBP
 | | Crystal structure of triosephosphate isomerase from Leishmania orientalis at 1.45 angstroms resolution with an arsenic atom bound at Cys57 | | 分子名称: | ARSENIC, Triosephosphate isomerase | | 著者 | Kuaprasert, B, Leartsakulpanich, U, Riangrungroj, P, Pornthanakasem, W, Suginta, W, Robinson, R.C, Zhou, Y, Mungthin, M, Leelayoova, S, Saehlee, S, Choowongkomon, K. | | 登録日 | 2023-05-09 | | 公開日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Leishmania orientalis triosephosphate isomerase crystal structure at 1.45 angstroms resolution and its potential specific inhibitors
To be published
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6GAX
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7G0N
 | | Crystal Structure of delipidated apo human FABP4 | | 分子名称: | 1,2-ETHANEDIOL, Fatty acid-binding protein, adipocyte, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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8E50
 | | Cryo-EM structure of human glycerol-3-phosphate acyltransferase 1 (GPAT1) in complex with CoA and palmitoyl-LPA | | 分子名称: | (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate, COENZYME A, Glycerol-3-phosphate acyltransferase 1, ... | | 著者 | Wasilko, D.J, Johnson, Z.L, Ammirati, M, Chang, J.S, Han, S, Wu, H. | | 登録日 | 2022-08-19 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.67 Å) | | 主引用文献 | Structural basis of the acyl-transfer mechanism of human GPAT1.
Nat.Struct.Mol.Biol., 30, 2023
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5V0T
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6ZQV
 | | Cryo-EM structure of mature Spondweni virus | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Genome polyprotein | | 著者 | Renner, M, Dejnirattisai, W, Carrique, L, Serna Martin, I, Karia, D, Ilca, S.L, Ho, S.F, Kotecha, A, Keown, J.R, Mongkolsapaya, J, Screaton, G.R, Grimes, J.M. | | 登録日 | 2020-07-10 | | 公開日 | 2021-01-20 | | 最終更新日 | 2024-11-20 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Flavivirus maturation leads to the formation of an occupied lipid pocket in the surface glycoproteins.
Nat Commun, 12, 2021
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5KFY
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5JQ4
 | | Structure of a GNAT acetyltransferase SACOL1063 from Staphylococcus aureus | | 分子名称: | 1,2-ETHANEDIOL, Acetyltransferase SACOL1063, CHLORIDE ION, ... | | 著者 | Majorek, K.A, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2016-05-04 | | 公開日 | 2016-06-29 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Insight into the 3D structure and substrate specificity of previously uncharacterized GNAT superfamily acetyltransferases from pathogenic bacteria.
Biochim.Biophys.Acta, 1865, 2016
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9BVB
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-075 | | 分子名称: | 2-(2-chlorophenyl)-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | 登録日 | 2024-05-20 | | 公開日 | 2025-04-16 | | 最終更新日 | 2025-04-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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9BVA
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-106 | | 分子名称: | Cytochrome P450 3A4, N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | 登録日 | 2024-05-20 | | 公開日 | 2025-04-16 | | 最終更新日 | 2025-04-23 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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9BV8
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-114 | | 分子名称: | Cytochrome P450 3A4, N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | 登録日 | 2024-05-20 | | 公開日 | 2025-04-16 | | 最終更新日 | 2025-04-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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6GZB
 | | Tandem GerMN domains of the sporulation protein GerM from Bacillus subtilis | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Spore germination protein GerM | | 著者 | Trouve, J, Mohamed, A, Leisico, F, Contreras-Martel, C, Liu, B, Mas, C, Rudner, D.Z, Rodrigues, C.D.A, Morlot, C. | | 登録日 | 2018-07-03 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural characterization of the sporulation protein GerM from Bacillus subtilis.
J. Struct. Biol., 204, 2018
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9BVC
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-110 | | 分子名称: | Cytochrome P450 3A4, N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | 登録日 | 2024-05-20 | | 公開日 | 2025-04-16 | | 最終更新日 | 2025-04-23 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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9BV9
 | | Crystal structure of human CYP3A4 in complex with Z56791366 | | 分子名称: | Cytochrome P450 3A4, N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | 登録日 | 2024-05-20 | | 公開日 | 2025-04-16 | | 最終更新日 | 2025-04-23 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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8JJF
 | | Crystal structure of QE-hNTAQ1 C28S | | 分子名称: | Protein N-terminal glutamine amidohydrolase | | 著者 | Kang, J.M, Han, B.W. | | 登録日 | 2023-05-30 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Structural study for substrate recognition of human N-terminal glutamine amidohydrolase 1 in the arginine N-degron pathway.
Protein Sci., 33, 2024
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8JQ1
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5NLI
 | | Crystal structure of Zn2-E16V human ubiquitin (hUb) mutant adduct, from a solution 35 mM zinc acetate/10% v/v TFE/1.3 mM E16V hUb | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Polyubiquitin-C, ... | | 著者 | Fermani, S, Falini, G. | | 登録日 | 2017-04-04 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Aggregation Pathways of Native-Like Ubiquitin Promoted by Single-Point Mutation, Metal Ion Concentration, and Dielectric Constant of the Medium.
Chemistry, 24, 2018
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7CMB
 | | Crystal Structure of PAK4 in complex with inhibitor 41 | | 分子名称: | 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide, Serine/threonine-protein kinase PAK 4 | | 著者 | Zhao, F, Li, H. | | 登録日 | 2020-07-26 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.592 Å) | | 主引用文献 | Discovery of 6-ethynyl-1H-indole-3-carboxamide Derivatives as Highly Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
to be published
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7QZM
 | | ATAD2 in complex with FragLite28 | | 分子名称: | 1,2-ETHANEDIOL, 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-01-31 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QZY
 | | ATAD2 in complex with FragLite29 | | 分子名称: | 1,2-ETHANEDIOL, 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-02-01 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6TN9
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | | 分子名称: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | | 著者 | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | 登録日 | 2019-12-06 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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