- PDB-7fui: Crystal Structure of human cyclic GMP-AMP synthase in complex wit... -
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基本情報
登録情報
データベース: PDB / ID: 7fui
タイトル
Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
要素
Cyclic GMP-AMP synthase
キーワード
TRANSFERASE / IMMUNE RESPONSE / NTASE / DNA SENSOR
機能・相同性
機能・相同性情報
2',3'-cyclic GMP-AMP synthase activity / cyclic GMP-AMP synthase / STING mediated induction of host immune responses / paracrine signaling / poly-ADP-D-ribose modification-dependent protein binding / regulation of immunoglobulin production / cGAS/STING signaling pathway / regulation of T cell activation / pattern recognition receptor signaling pathway / cGMP-mediated signaling ...2',3'-cyclic GMP-AMP synthase activity / cyclic GMP-AMP synthase / STING mediated induction of host immune responses / paracrine signaling / poly-ADP-D-ribose modification-dependent protein binding / regulation of immunoglobulin production / cGAS/STING signaling pathway / regulation of T cell activation / pattern recognition receptor signaling pathway / cGMP-mediated signaling / cytoplasmic pattern recognition receptor signaling pathway / negative regulation of cGAS/STING signaling pathway / cellular response to exogenous dsRNA / positive regulation of type I interferon production / negative regulation of double-strand break repair via homologous recombination / cAMP-mediated signaling / nucleosome binding / positive regulation of defense response to virus by host / phosphatidylinositol-4,5-bisphosphate binding / activation of innate immune response / determination of adult lifespan / molecular condensate scaffold activity / positive regulation of cellular senescence / site of double-strand break / double-stranded DNA binding / defense response to virus / nuclear body / innate immune response / DNA repair / DNA damage response / chromatin binding / GTP binding / protein homodimerization activity / DNA binding / nucleoplasm / ATP binding / metal ion binding / nucleus / plasma membrane / cytosol / cytoplasm 類似検索 - 分子機能
温度: 293 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 7 詳細: 10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of ...詳細: 10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.74→43.99 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.924 / SU B: 3.956 / SU ML: 0.12 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.17 / ESU R Free: 0.169 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: ATP and ligand clearly defined by electron density. Gly-rich loop next to methyl sulfone moves closer to ligand. torsion angle of methyl sulfone not ideal, but electron density clear. atom ...詳細: ATP and ligand clearly defined by electron density. Gly-rich loop next to methyl sulfone moves closer to ligand. torsion angle of methyl sulfone not ideal, but electron density clear. atom placement in this group based on contacts and B-values.
Rfactor
反射数
%反射
Selection details
Rfree
0.2714
1634
5.1 %
RANDOM
Rwork
0.2081
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obs
0.2113
30145
76.95 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK