There are tools such as hbplus https://www.ebi.ac.uk/thornton-srv/software/HBPLUS/
that will calculate predicted hydrogen bonds (including ligands, you just need to define their chemistry) throughout a structure. These tools usually go beyond simple distance considerations and analyze further geometry details. Proper donor acceptor pair at 2.6A is almost without doubt a hydrogen bond. On Sun, Jun 6, 2021, 4:17 PM vivek sharma <[email protected]> wrote: > Dear all, > > How does one validate if 2 atoms (non-hydrogen) which are close enough, > actually participate in H-bonding? > I have a recent data that i am currently working on, the NH2 of ARG is at > 2.61A from ligand's oxygen atom (refer to attached image), since there is > no electron density for hydrogens, how can i be sure if i am modelling > ligand correctly? > > thanks > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
