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add new glycans#1134

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mgiulini merged 14 commits intomainfrom
BDP-glycan
Nov 20, 2024
Merged

add new glycans#1134
mgiulini merged 14 commits intomainfrom
BDP-glycan

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@mgiulini mgiulini commented Nov 7, 2024

Checklist

  • Tests added for the new code
  • Documentation added for the code changes
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

this Pull Request adds support for new glycans in HADDOCK3, namely:

  1. BDP (beta-D-glucuronic acid) (present in 98 PDB entries): this is glucose with an extra carboxylic acid. Everything is taken from CHARMM36 and introduced into HADDOCK following the syntax used for beta-glucose
  2. MMA (methyl alpha-D-mannopyranoside) (present in 91 PDB entries): For adding a methyl group to pyranoses, a CHARMM patch simplifies the process. The necessary adjustments in the HADDOCK force field are:
  • Removing OH1 and adjusting charges for C1 and O1.

  • Incorporating C7 and methyl hydrogen charges and types from CHARMM, with additional bond and dihedral setup.

  • Similar to the MAG group in CHARMM, methyl hydrogen dihedrals and impropers are ignored, pending further discussion.

  • Ensuring linkage compatibility with glycans like 2AUY and 2OVU.

There is also methyl beta-D-mannopyranoside (YZ0 see https://www.rcsb.org/ligand/YZ0), but it's very rarely present..should it be added as well?

  1. XYS (alpha-D-xylopyranose) (present in 147 PDB entries): Parameters from XYP were copied, with the improper angle adjusted to define an alpha configuration.

  2. RAM (alpha-L-rhamnopyranose) (present in 96 PDB entries): here the topology was available but the glycan was not in the list of possible alpha linkages

  3. ABE (alpha-D-Abequopyranose) (present in 7 PDB entries): the trickiest one probably. Here I followed this strategy:

  • generated atoms and bonds topology from CHARMM using ABEQ
  • added all the dihedrals coming from GLA (as in charmm)
  • from those dihedrals, (H3 C3 O3 HO3), (H5 C5 C6 O6) and (C5 C6 O6 H61) were removed and (H5 C5 C6 H61) was added, as in fucoses and RAM
  • added all the impropers proper to GLA
  • as for the improper with C3 as central atom, the following line was added
    IMPRoper H31 H32 C4 C2 {C3}
    as in SIA. This did not work as C2 is in SIA CCE and here is CCS, therefore I checked the value of the improper angle for the existing angle in the solved ABE structures. Having verified it is almost equal to SIA's value, I added the corresponding improper to the param file.

Overall this PR extends the current carbohydrate force field to incorporate five new monosaccharides.

Related Issue

Closes #1154

@mgiulini mgiulini self-assigned this Nov 8, 2024
@mgiulini mgiulini added CNS Improvements in the CNS engine parameters-topologies Issues/feature requests related to the force field labels Nov 8, 2024
@mgiulini mgiulini marked this pull request as ready for review November 19, 2024 13:00
@mgiulini mgiulini requested review from a team and amjjbonvin November 19, 2024 13:00
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VGPReys commented Nov 19, 2024

Very functional for BDP and MMA.
Even when atoms are missing !
Will try the remaining 3 ones tomorrow !

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VGPReys commented Nov 20, 2024

  • XYS
  • RAM
  • ABE

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I tried all of them:

  • Compared to a reference structure
  • Doing topoaa, flexref, mdref and emref
  • Providing inputs with missing atoms.

Everything goes fine !

🚀

@mgiulini mgiulini merged commit 84b5a1e into main Nov 20, 2024
@mgiulini mgiulini deleted the BDP-glycan branch November 20, 2024 13:46
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add parameters and topologies for some missing glycans

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