• 제목/요약/키워드: 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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    • 제14권12호
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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.

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

  • 황학;윤홍식;이동하
    • 한국측량학회지
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    • 제26권3호
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    • pp.207-217
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    • 2008
  • 해면지형은 지구형상 및 지오이드의 결정, 해류, 조석의 결정에 중요한 역할을 할 뿐만 아니라 세계수직기준 통일 및 대륙 간, 지역 간, 육지와 도서지역 사이의 수직기준을 통일하기 위한 기초자료이기도 하다. 본 연구는 동아시아지역의 수직기준 통일을 위한 기초연구로 고해상도 평균해면모델인 KMSS04를 사용하여 평균해면고를 계산하고, 전 지구 중력장모델 EGM96과 TIGEN-GL04C를 이용하여 지오이드고를 구한 후 이들을 통하여 동아시아지역 및 각 조위관측소에서의 평균해면, 지오이드고 및 해면지형을 결정하고 분석하였다. 연구결과 일본해구와 Ryukyu해구 부근을 제외한 지역에서 해면지형은 비교적 안정적이며, InCheon 조위관측소를 제외한 기타 조위관측소에서는 모두 $40{\sim}60cm$에 가까운 해면지형의 기복을 나타내었다.