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8/18/2019 Docking Ega
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1. DOWNLOAD PROTEIN DI WWW.RCSB.ORG CARI 1HSG PDA SEARCHDOWNLOAD FILE DENGAN PDB FORMAT
2. BUKA DS VISUALIZER
3. KLIK FILE OPEN 1HSG.PDB CTRL+HFILE SAVE AS
http://www.rcsb.org/http://www.rcsb.org/
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BUKA AUTODOCK TOOLSOPEN PROTEIN.PDB
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HIDROGENSADD POLAR ONLY OK
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GRIDMAKROMOLEKUSCHOOSEPRO
TEINSELECT MOLEKUL CARIPROTEIN.PDBQT
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LIGAN INPUT OPEN CARI
LIGAN.PDB
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LIGAN TORSION TREESET MUMBER
OF TORSIONPATIKAN NILAINYA MAKSIMUM
DISMISS
LIGAN OUTPUTSAVE AS PDBQT
NAMAIN LIGAN PDBQTSAVE
GRID SET MARK TYPE CHOOSELIGAN LIGAN SELECT LIGAN
GRID GRID BOX0.375 KE 1
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FILE CLOSE SETTING CURENT
MINIMIZE
CARI FILE LIGAN DAN PROTEIN YG ADI
PDBQT BLOK COPY LOCAL DICK C
SAVE DI FOLDER VINA BUAT TEXT
DOCUMENT NAMANYA CONF.TXT
BUKA FILE TXT.NYAKETIKrece!"r # r"!e$%.&'(!)$*%& # )$*%.&'(!
",! # ",!.&'(!
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ce%!er- # 1/.10ce%!er- # 32.313ce%!er- #13.222
4$e- #4$e-#4$e- #e5,4!$6e # !
CARI NILAI XYZ DI GRID BOX PKAI TITIK".#SIZE CARI YANG $0 FILESAVE
CEK%
SEKARANG PROSES DOCKING
KLIK STARTRUNKETIK CMD ENTER
KETIK c& ..7..76$%ENTERKETIK 6$% 88c"%9* c"%:.!e! 88)"* )"*.!!
ENTER
SCORE MAKIN MINUS IKATAN MAKIN
BAGUS& MAKIN ERAT' TP DIPERHATIKAN
KEVALIDANNYA NILAI RMSD KURANG
DARI ( ANGTORM ITU YNG DI
VISUALISASIKAN ATAU YANG PALINGKECIL
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KETIK 6$%-4)$! ;$%,!.&'(!ENTER KLIK LOG.TXT PILIH YANG RMSDNYA
PALING KECILKLIK FILENYA COPY TARUH DI MY
DOCUMENT
BUKA APLIKASI OPEN BABELUNTUK KONVERSI ULANG PDBQT KE PDB
LAGI
INPUT FORMATPDBQTKLIK)OPENOUTPUT FORMAT PDBKLIK) )$*%
54$) &"c
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CARI A*AN ELEKTRON KLIK H BOND