3OXT
 
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8DYH
 | | IL17A homodimer bound to Compound 6 | | 分子名称: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8DX4
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8DYI
 | | IL17A homodimer bound to Compound 5 | | 分子名称: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8DYF
 | | IL17A homodimer bound to Compound 10 | | 分子名称: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8B75
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8BXY
 | | FimH in complex with alpha1,6 core-fucosylated oligomannose-3, crystallized in the trigonal space group | | 分子名称: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | | 著者 | Bridot, C, Bouckaert, J, Krammer, E.-M. | | 登録日 | 2022-12-11 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors.
J.Biol.Chem., 299, 2023
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8E1A
 | | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | | 分子名称: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | | 著者 | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | | 登録日 | 2022-08-10 | | 公開日 | 2022-09-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Cells, 11, 2022
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4TYH
 | | Ternary complex of P38 and MK2 with a P38 inhibitor | | 分子名称: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | | 著者 | Cumming, J.G, Debreczeni, J.E, Edfeldt, F, Evertsson, F, Harrison, M, Holdgate, G, James, M, Lamont, S, Oldham, K, Sullivan, J.E, Wells, S. | | 登録日 | 2014-07-08 | | 公開日 | 2015-07-22 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of substrate selective, ATP-competitive P38 alpha MAP kinase inhibitors
To Be Published
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8BY3
 | | FimH lectin domain in complex with oligomannose-6 | | 分子名称: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | | 著者 | Bouckaert, J, Bourenkov, G.P. | | 登録日 | 2022-12-11 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (3.186 Å) | | 主引用文献 | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors.
J.Biol.Chem., 299, 2023
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1GWR
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2YL2
 | | Crystal structure of human acetyl-CoA carboxylase 1, biotin carboxylase (BC) domain | | 分子名称: | ACETYL-COA CARBOXYLASE 1 | | 著者 | Muniz, J.R.C, Froese, D.S, Krysztofinska, E, Vollmar, M, Beltrami, A, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Yue, W.W, Oppermann, U. | | 登録日 | 2011-05-31 | | 公開日 | 2011-06-15 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal Structure of Human Acetyl-Coa Carboxylase 1, Biotin Carboxylase (Bc) Domain
To be Published
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1H28
 | | CDK2/CyclinA in complex with an 11-residue recruitment peptide from p107 | | 分子名称: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, RETINOBLASTOMA-LIKE PROTEIN 1 | | 著者 | Tews, I, Cheng, K.Y, Lowe, E.D, Noble, M.E.M, Brown, N.R, Gul, S, Gamblin, S, Johnson, L.N. | | 登録日 | 2002-07-31 | | 公開日 | 2003-02-01 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Specificity Determinants of Recruitment Peptides Bound to Phospho-Cdk2/Cyclin A
Biochemistry, 41, 2002
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8EOH
 | | crystal structure of human Cytochrome P450 8B1 in complex with a C12-Pyridine Containing Steroid | | 分子名称: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Liu, J, Scott, E.E. | | 登録日 | 2022-10-03 | | 公開日 | 2023-08-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281.
J.Biol.Chem., 299, 2023
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6OSM
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2Z4B
 | | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | | 分子名称: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | | 著者 | Wang, Y. | | 登録日 | 2007-06-14 | | 公開日 | 2007-08-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17, 2007
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1HFP
 | | COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | | 分子名称: | DIHYDROFOLATE REDUCTASE, N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Blakley, R.L, Gangjee, A. | | 登録日 | 1997-11-04 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Comparison of ternary crystal complexes of F31 variants of human dihydrofolate reductase with NADPH and a classical antitumor furopyrimidine.
Anti-Cancer Drug Des., 13, 1998
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1H66
 | | CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,5-diaziridinyl-3-hydroxyl-6-methyl-1,4-benzoquinone | | 分子名称: | 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H DEHYDROGENASE [QUINONE] 1 | | 著者 | Faig, M, Bianchet, M.A, Winski, S, Ross, D, Amzel, L.M. | | 登録日 | 2001-06-06 | | 公開日 | 2001-09-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-Based Development of Anticancer Drugs: Complexes of Nad(P)H:Quinone Oxidoreductase 1 with Chemotherapeutic Quinones
Structure, 9, 2001
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8C9J
 | | Crystal structure of human NQO1 by serial femtosecond crystallography | | 分子名称: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | 著者 | Martin-Garcia, J.M, Grieco, A, Ruiz-Fresneda, M.A, Pacheco-Garcia, J.L, Pey, A, Botha, S, Ros, A. | | 登録日 | 2023-01-23 | | 公開日 | 2023-06-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Modular droplet injector for sample conservation providing new structural insight for the conformational heterogeneity in the disease-associated NQO1 enzyme.
Lab Chip, 23, 2023
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1HFR
 | | COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE | | 分子名称: | DIHYDROFOLATE REDUCTASE, N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Blakley, R.L, Gangjee, A. | | 登録日 | 1997-11-04 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Comparison of ternary crystal complexes of F31 variants of human dihydrofolate reductase with NADPH and a classical antitumor furopyrimidine.
Anti-Cancer Drug Des., 13, 1998
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4RWJ
 | | Crystal Structure of FGFR1 (C488A, C584S) in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) | | 分子名称: | Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | 著者 | Sohl, C.D, Anderson, K.S. | | 登録日 | 2014-12-04 | | 公開日 | 2015-04-22 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.489 Å) | | 主引用文献 | Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 2015
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6OT6
 | | Rat ERK2 D319N | | 分子名称: | Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Taylor, C.A, Goldsmith, E.J, Cobb, M.H. | | 登録日 | 2019-05-02 | | 公開日 | 2019-07-10 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Functional divergence caused by mutations in an energetic hotspot in ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OFQ
 | | ABC transporter-associated periplasmic binding protein DppA from Helicobacter pylori in complex with peptide STSA | | 分子名称: | Heme-binding protein A / AI-2 binding protein A, SER-THR-SER-ALA | | 著者 | Rahman, M.M, Machuca, M.A, Khan, M.F, Barlow, C.K, Schittenhelm, R.B, Roujeinikova, A. | | 登録日 | 2019-03-31 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Molecular Basis of Unexpected Specificity of ABC Transporter-Associated Substrate-Binding Protein DppA from Helicobacter pylori.
J.Bacteriol., 201, 2019
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1H2I
 | | Human Rad52 protein, N-terminal domain | | 分子名称: | DNA REPAIR PROTEIN RAD52 HOMOLOG | | 著者 | Singleton, M.R, Wentzell, L.M, Liu, Y, West, S.C, Wigley, D.B. | | 登録日 | 2002-08-09 | | 公開日 | 2002-10-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure of the Single-Strand Annealing Domain of Human Rad52 Protein
Proc.Natl.Acad.Sci.USA, 99, 2002
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6JTZ
 | | Crystal Structure of hRecQ1_D2-Zn-WH containing mutation on beta-hairpin | | 分子名称: | ATP-dependent DNA helicase Q1, ZINC ION | | 著者 | Das, T, Mukhopadhyay, S, Bose, M, Das, A.K, Ganguly, A. | | 登録日 | 2019-04-12 | | 公開日 | 2020-04-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.797 Å) | | 主引用文献 | Residues at the interface between zinc binding and winged helix domains of human RECQ1 play a significant role in DNA strand annealing activity.
Nucleic Acids Res., 2021
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