I'm new to computational chemistry. I want to model the enzyme EGFR and a small molecule Lapatinib. I got a .pdb file of EGFR at the Alphafold website, and got a .sdf file of Lapatinib at the pdb site.
The name of the files are: egfr.pdb and fmm.sdf
I followed the steps in the tutorial of AmberTools. These are my commands:
$ antechamber -i fmm.sdf -fi sdf -o fmm.mol2 -fo mol2 -c bcc -s 2$ parmchk2 -i fmm.mol2 -f mol2 -o fmm.frcmod$ tleap -f oldff/leaprc.ff99SB> source leaprc.gaff> FMM = loadmol2 fmm.mol2> check FMM> loadamberparams fmm.frcmod> saveoff FMM fmm.lib> saveamberparm FMM fmm.prmtop fmm.rst7> loadamberparams fmm.frcmod> loadoff fmm.lib> complex = loadpdb egfr.pdb> saveamberparm complex EGFR_fmm.prmtop EGFR_fmm.rst7> savepdb complex EGFR_fmm.pdb> quit$ vmd EGFR_fmm.pdb
So, the problem is: I can't see the molecule Lapatinib in the final file.I downloaded the final file in the tutorial and compared it with mine.
Differences(and problems):
In the tutorial file, there was two 'TER' lines, but in my file, there is only one. I think that this means Lapatinib was not added to the file.
Lapatinib contains Fluorine, but the final file does not.
At the tutorial file, I noticed that between the first 'TER' and the second 'TER', there is a short block, noted as 'EFZ', which seems to represent the molecule in the tutorial.
TERATOM 4010 CL EFZ 244 -4.685 -32.725 25.222 1.00 0.00ATOM 4011 F1 EFZ 244 -0.755 -36.632 25.697 1.00 0.00ATOM 4012 F2 EFZ 244 1.078 -37.043 24.672 1.00 0.00ATOM 4013 F3 EFZ 244 -0.784 -37.177 23.626 1.00 0.00ATOM 4014 O1 EFZ 244 1.524 -34.934 20.910 1.00 0.00ATOM 4015 O2 EFZ 244 0.989 -34.880 23.058 1.00 0.00ATOM 4016 N EFZ 244 -0.681 -34.971 21.434 1.00 0.00ATOM 4017 C1 EFZ 244 -1.662 -34.414 22.313 1.00 0.00ATOM 4018 C2 EFZ 244 -2.915 -33.947 21.843 1.00 0.00ATOM 4019 C3 EFZ 244 -3.838 -33.423 22.771 1.00 0.00ATOM 4020 C4 EFZ 244 -3.533 -33.373 24.119 1.00 0.00ATOM 4021 C5 EFZ 244 -2.310 -33.829 24.593 1.00 0.00ATOM 4022 C6 EFZ 244 -1.386 -34.378 23.681 1.00 0.00ATOM 4023 C7 EFZ 244 -0.002 -34.957 24.144 1.00 0.00ATOM 4024 C8 EFZ 244 0.552 -34.236 25.315 1.00 0.00ATOM 4025 C9 EFZ 244 0.985 -33.657 26.241 1.00 0.00ATOM 4026 C10 EFZ 244 1.605 -32.802 27.586 1.00 0.00ATOM 4027 C11 EFZ 244 2.808 -33.083 27.639 1.00 0.00ATOM 4028 C12 EFZ 244 2.404 -31.980 27.123 1.00 0.00ATOM 4029 C13 EFZ 244 -0.121 -36.472 24.539 1.00 0.00ATOM 4030 C14 EFZ 244 0.665 -34.932 21.725 1.00 0.00ATOM 4031 2H12 EFZ 244 2.472 -31.798 26.040 1.00 0.00ATOM 4032 1H12 EFZ 244 1.958 -31.081 27.573 1.00 0.00ATOM 4033 2H11 EFZ 244 3.349 -33.100 28.596 1.00 0.00ATOM 4034 1H11 EFZ 244 2.724 -34.125 27.299 1.00 0.00ATOM 4035 1H10 EFZ 244 0.782 -32.761 28.316 1.00 0.00ATOM 4036 HN EFZ 244 -0.986 -35.375 20.572 1.00 0.00ATOM 4037 H5 EFZ 244 -2.056 -33.744 25.660 1.00 0.00ATOM 4038 H3 EFZ 244 -4.809 -33.046 22.418 1.00 0.00ATOM 4039 H2 EFZ 244 -3.164 -33.992 20.773 1.00 0.00TEREND
This is the part that I mentioned above, and I can't see this part in my file.
So what have I done wrong, and how can I fix this problem?