Here is a list of PDBs and FASTAs which will be used in the program.
Files
All Systems: all.tgz
This tarball contains the structures and MD setup files for all of the BioChemCoRe systems.
Reference FASTA: HSP90.fasta
This FASTA files contains the reference sequence for all of your systems. After system preparation your sequence should be the same as the one provided here!
bccHelper.py: bccHelper.py
This python library contains useful list and dictionary definitions to help you automate your tasks. A version of this script is also already bundled with the ‘all.tgz’ and ‘BCC_ID.tgz’ tarballs.
| BCC ID: | LIG ID: | IC50 (nM): | Tarfile: | PDB: |
|---|---|---|---|---|
| 0YDD5 | 99B | - | 0YDD5.tgz | 0YDD5.pdb |
| 6WCGO | PU1 | 30000 | 6WCGO.tgz | 6WCGO.pdb |
| A73SR | PU2 | - | A73SR.tgz | A73SR.pdb |
| DJ1H3 | 2DD | - | DJ1H3.tgz | DJ1H3.pdb |
| JHGSB | ZZ2 | - | JHGSB.tgz | JHGSB.pdb |
| LLCXM | ZZ3 | 350000 | LLCXM.tgz | LLCXM.pdb |
| NEQSA | B2L | 6900 | NEQSA.tgz | NEQSA.pdb |
| NIZGV | 2D9 | - | NIZGV.tgz | NIZGV.pdb |
| NLSYQ | B2K | - | NLSYQ.tgz | NLSYQ.pdb |
| OVHRZ | 99A | 81 | OVHRZ.tgz | OVHRZ.pdb |
| TNRT6 | 05S | 110 | TNRT6.tgz | TNRT6.pdb |
| VEH1I | 06H | 92 | VEH1I.tgz | VEH1I.pdb |