Hi Jeremy,
Given the large number of different kinds of ligands that are observed (either
from crystallization, purification conditions or endogenous), I think it will
be really difficult to assign just by visual and manual comparison with a
standard set, especially for inexperienced
Top 20 HETNAM entries based on 58,469 PDB entries at better than 2.5 Angstrom
resolution (arbitrary cut):
Number of entries in histogram: 14864
Total number of instances : 195481
0 14502 0.0742 GOL(glycerol)
1 10952 0.0560 SO4
2 8064 0.0413 ZN
3 7628 0.0390 MG
4 6930
I'm not sure that a library of ligand electron density would be an entirely
good thing. I guess something small like an acetate or DMSO would be
relatively consistent but larger things like PEGS or even glycerols are
going to be dependent on the nature of the binding site. A good example
would be