Computationally docked structures of congeneric ligands similar to BDBM5482. This Compound is an exact match to PDB HET ID MBP in crystal structure 1GZ8, and this crystal structure was used to guide the docking calculations.
Protein 1GZ8
Reference MBP, BDBM5482
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5461 1GZ8-results_5461.mol2 7.905567000
BDBM5462 1GZ8-results_5462.mol2 8.326848000
BDBM5463 1GZ8-results_5463.mol2 8.453449000
BDBM5464 1GZ8-results_5464.mol2 8.5988>100000
BDBM5467 1GZ8-results_5467.mol2 7.986642000
BDBM5468 1GZ8-results_5468.mol2 8.157615000
BDBM5469 1GZ8-results_5469.mol2 9.104626000
BDBM5473 1GZ8-results_5473.mol2 8.426847000
BDBM5477 1GZ8-results_5477.mol2 8.095721000
BDBM5478 1GZ8-results_5478.mol2 8.695216000
BDBM5483 1GZ8-results_5483.mol2 8.375421000
BDBM5485 1GZ8-results_5485.mol2 8.54741200017000
BDBM5490 1GZ8-results_5490.mol2 8.860844000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MBP from the 1GZ8 is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
Zoom = SHIFT + LEFT MOUSE BUTTON