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학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

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  • 09월 01일 18시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제118회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Galaxy7TM: a web server for flexible GPCR-ligand docking

등록일
2016년 8월 31일 14시 15분 46초
접수번호
2226
발표코드
PHYS.O-5 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 09시 : 40분
발표형식
구두발표
발표분야
물리화학 - Oral Presentation for Young Scholars in Physical Chemistry
저자 및
공동저자
이규리, 석차옥*
서울대학교 화학부, Korea
G-protein-coupled receptors (GPCRs) play important physiological roles related to signal transduction and thus form a major group of drug targets. Prediction of GPCR–ligand complex structures has therefore important implications to drug discovery. With previously available servers, it was only possible to first predict GPCR structures by homology modeling and then perform ligand docking on the model structures. However, model structures generated without explicit consideration of specific ligands of interest can be inaccurate because GPCR structures can be affected by ligand binding. The Galaxy7TM server, freely accessible at http://galaxy.seoklab.org/7TM, improves an input GPCR structure by simultaneous ligand docking and flexible structure refinement using GALAXY methods. The server was benchmarked on a wide set of GPCR model structure and small molecule ligand inputs. It showed better performance in both ligand docking and GPCR structure refinement than commonly used programs AutoDock Vina and Rosetta MPrelax. These programs are well known and publicly available for protein-ligand docking and membrane structure refinement, respectively.

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