- PDB-7fqh: Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-... -
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データベース: PDB / ID: 7fqh
タイトル
Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
negative regulation of ERBB signaling pathway / legumain / vacuolar protein processing / renal system process / Vitamin D (calciferol) metabolism / receptor catabolic process / vitamin D metabolic process / self proteolysis / endolysosome lumen / response to acidic pH ...negative regulation of ERBB signaling pathway / legumain / vacuolar protein processing / renal system process / Vitamin D (calciferol) metabolism / receptor catabolic process / vitamin D metabolic process / self proteolysis / endolysosome lumen / response to acidic pH / activation of cysteine-type endopeptidase activity / dendritic spine organization / positive regulation of monocyte chemotaxis / Trafficking and processing of endosomal TLR / positive regulation of endothelial cell chemotaxis / negative regulation of multicellular organism growth / cellular response to hepatocyte growth factor stimulus / associative learning / protein maturation / endopeptidase activator activity / cellular response to calcium ion / MHC class II antigen presentation / positive regulation of mitotic cell cycle / lysosomal lumen / proteolysis involved in protein catabolic process / positive regulation of long-term synaptic potentiation / tau protein binding / memory / cellular response to amyloid-beta / antigen processing and presentation of exogenous peptide antigen via MHC class II / late endosome / apical part of cell / peptidase activity / negative regulation of neuron apoptotic process / lysosome / cysteine-type endopeptidase activity / negative regulation of gene expression / positive regulation of cell population proliferation / perinuclear region of cytoplasm / proteolysis / extracellular exosome / extracellular region / 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: 6.5 詳細: 26mg/mL deglycosylated protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 22.5% PEG ...詳細: 26mg/mL deglycosylated protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 22.5% PEG smear low, 0.1M MES/NaOH, 10% v/v 2-Propanol, total volume 200nL
構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 2.18→51.46 Å / Cor.coef. Fo:Fc: 0.907 / Cor.coef. Fo:Fc free: 0.881 / SU B: 20.907 / SU ML: 0.248 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 1.444 / ESU R Free: 0.341 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: Ligand not well defined by electron density beyond S2 pocket. Ether has unfavorable torsion angle. Electron density of volume of a whole AEP protomer is mapped onto itself by way of the 2- ...詳細: Ligand not well defined by electron density beyond S2 pocket. Ether has unfavorable torsion angle. Electron density of volume of a whole AEP protomer is mapped onto itself by way of the 2-fold axis. Modeled as chain D with half-occupancy. Space group is probably correct as no drop in symmetry can avoid the self-mapping of chain D onto itself. This crystal thus likely has a translocation defect.
Rfactor
反射数
%反射
Selection details
Rfree
0.2724
1396
4.9 %
RANDOM
Rwork
0.2234
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-
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obs
0.2258
27034
65.09 %
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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