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 geo
On Mon, 2021-06-07 at 01:35 +0530, vivek sharma wrote:
>
> 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
> attach
ins Group
Biomedical Program, CSIRO
343 Royal Parade
Parkville, VIC, 3052
+613 9662 7304
+614 57 539 419
tom.p...@csiro.au
From: CCP4 bulletin board on behalf of vivek sharma
Sent: Monday, June 7, 2021 6:05 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] H-bond
Ideally when you place in a modeled proton from the Arg the N--H--O
(ligand) should be co-linear. But at 2.6 A N -- O (heavy atom distance),
they are almost certain to be h-bonding.
On Sun, Jun 6, 2021 at 1:16 PM vivek sharma
wrote:
> Dear all,
>
> How does one validate if 2 atoms (non-hydroge
