• Title/Summary/Keyword: Spherical harmonic analysis

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Computational Analysis of the 3-D structure of Human GPR87 Protein: Implications for Structure-Based Drug Design

  • Rani, Mukta;Nischal, Anuradha;Sahoo, Ganesh Chandra;Khattri, Sanjay
    • Asian Pacific Journal of Cancer Prevention
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    • v.14 no.12
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    • pp.7473-7482
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    • 2013
  • The G-protein coupled receptor 87 (GPR87) is a recently discovered orphan GPCR which means that the search of their endogenous ligands has been a novel challenge. GPR87 has been shown to be overexpressed in squamous cell carcinomas (SCCs) or adenocarcinomas in lungs and bladder. The 3D structure of GPR87 was here modeled using two templates (2VT4 and 2ZIY) by a threading method. Functional assignment of GPR87 by SVM revealed that along with transporter activity, various novel functions were predicted. The 3D structure was further validated by comparison with structural features of the templates through Verify-3D, ProSA and ERRAT for determining correct stereochemical parameters. The resulting model was evaluated by Ramachandran plot and good 3D structure compatibility was evidenced by DOPE score. Molecular dynamics simulation and solvation of protein were studied through explicit spherical boundaries with a harmonic restraint membrane water system. A DRY-motif (Asp-Arg-Tyr sequence) was found at the end of transmembrane helix3, where GPCR binds and thus activation of signals is transduced. In a search for better inhibitors of GPR87, in silico modification of some substrate ligands was carried out to form polar interactions with Arg115 and Lys296. Thus, this study provides early insights into the structure of a major drug target for SCCs.

Determination and Analysis Sea Surface Topography for Unification Vertical Datum in East-Asia Area (동아시아지역 수직기준 통일을 위한 해면지형 결정 및 분석)

  • Huang, He;Yun, Hong-Sic;Lee, Dong-Ha
    • Journal of the Korean Society of Surveying, Geodesy, Photogrammetry and Cartography
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    • v.26 no.3
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    • pp.207-217
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    • 2008
  • The SSTop (Sea Surface Topography) provides an estimate of the large scale structure of the deviations between the geoid height and the mean sea surface in terms of a normalized surface spherical harmonic series. The SSTop is the key information which has been used to determine the shape of earth, geoid, current and tide etc. Also, the SSTop is a basic source for the unification of vertical datums at the different height systems which were established according to the their respective purposes. In order to unify the vertical datum around the East-Asian (E-A) region (covers the area: $20^{\circ}-45^{\circ}N$ and $110^{\circ}-140^{\circ}E$), we estimated the value of SSTop in the E-A region using the predicted values of mean sea surface (from KMSS04) and geoid height (from EGM96 and EIGEN-GL04C) and analyzed to aspect of SSTop at 5 tidal stations (InCheon, JeJu, QingDao, Aburatsubo, KeeLung) with the estimated values of each station previously. The result from this study indicates that the SSTop in the E-A region is relatively stable except for the area around the Japanese and Ryukyu deep, and also shows that the distribution of values of SSTop is ranged from 40 to 60 cm at tidal stations except InCheon station.