Also, for a hydrogen bond to form, the proton needs to be pointed toward the lone pairs of the acceptor. The lone pairs of the carboxylate GLU oxygens lie in the plane of the carboxylate, and the NH proton is not pointing towards them at all AFAICT from the picture. --Eric Eric Pettersen UCSF Computer Graphics Lab
On Jan 26, 2022, at 11:47 AM, Elaine Meng via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
There is a misunderstanding: please read the hbonds help, the link I sent before. The "slop" values are not the cutoffs; instead they are used to expand the ranges of the cutoffs. There is no single angle cutoff or distance cutoff. Instead, many different cutoffs are used for different combinations of atom types depending on their elements and hybridization states. These multiple cutoff values are listed in several tables in a publication cited in the help page. If you cannot access that publication let me know.
Also the default "slop" values are what we recommend for most PDB files. If you increase the values very much, you may get very poor results, "bad" (or impossible) H-bonds. Elaine
On Jan 26, 2022, at 11:34 AM, Enrico Martinez <jmsstarlight@gmail.com> wrote:
p.s. I've just increased angle to 35 and the distance to 0.7: now there is contact with the Thr26 which is more distant, but not with the Glu which is on the line with the NH of the ligand .. I attached the picture :-)
ср, 26 янв. 2022 г. в 20:26, Enrico Martinez <jmsstarlight@gmail.com>:
Thanks a lot, Elaine! may you specify abit more regarding distSlop option, the values in the nm ? so 0,4 corresponds to 4 A, doesn't it? What the upper limit may be reasonable? Cheers, Enrico
ср, 26 янв. 2022 г. в 18:48, Elaine Meng <meng@cgl.ucsf.edu>:
On Jan 26, 2022, at 8:50 AM, Enrico Martinez via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
Dear ChimeraX users! I have a question regarding calculations of the hydrogen bonds and its visualisation using hbonds. Here is my command: hbonds #1 & ligand reveal true log true radius 0.06 dashes 6 color turquoise distSlop 0.4 angleSlop 20 intraRes false
So I ignore intraRes (since the ligand is also present in the #1) and calculate hydrogen bonds using default parameters.
1) How can I modify geometric criteria for the calculations (is this distSlop / angleSlop) to increase the distance for the consideration of potential h-bonds ? In particular as you may see on the attached image the bond between the side-chain of the Glu166 and NH of the ligand is absent (I've just checked the same structure using py*ol and it could detect this contact).
Yes, angleSlop makes the angle criteria looser and distSlop makes the distance criteria looser. Larger values = more permissive, meaning more tolerant of suboptimal H-bond geometry. These parameters are explained in the hbonds help: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/hbonds.html>
2) In the case of another ligand, I could visualize two h-bonds provided by two hydrogens of the side chain of the Gln189 (same residue) with two different oxygens of the ligand. Is this correct?
Each possible H-bond is evaluated by itself, i.e. it is not necessarily true that all of the possible H-bonds that are found could be correct at the same time. The program will correctly use the distance and angle information it is given, but (just like almost anything in life) you should also pay attention and use your own judgment. For example, sometimes it will find two H-bonds between the same two atoms if they could both be donor or acceptor (D->A and A<-D). However, in the situation you mention I don't see any reason to think it is not correct. There are two hydrogens and they could certainly be pointing toward two different oxygens of the ligand.
I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
<hbond_tet.png>
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