Back to Filters page. Page created 23 April 2020 by Vikram K. Mulligan, Flatiron Institute (vmulligan@flatironinstitute.org).
The PeptideInternalHbondsFilter counts hydrogen bonds between residues that are within a residue selection, or, if no residue selection is provided, wihin a pose, and discards pose with counts below a user-defined threshold. This filter omits from the count any hydrogen bonds that are between residues that are within a user-specified distance in terms of covalent connectivity. This is particularly useful for finding long-range backbone hydrogen bonds in peptide macrocycles, for example.
The PeptideInternalHbondsFilter is a thin wrapper for the PeptideInternalHbondsMetric, filtering based on the metric's output.
Autogenerated Tag Syntax Documentation:
This filter filters based on a user-specified minimum number of internal backbone hydrogen bonds within the selection or pose. Note that this filter is actually a thin wrapper for the PeptideInternalHbondsMetric.
References and author information for the PeptideInternalHbondsFilter filter:
PeptideInternalHbondsFilter Filter's citation(s): Mulligan VK, Workman S, Sun T, Rettie S, Li X, Worrall LJ, Craven TW, King DT, Hosseinzadeh P, Watkins AM, Renfrew PD, Guffy S, Labonte JW, Moretti R, Bonneau R, Strynadka NCJ, and Baker D. (2021). Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1. Proc Natl Acad Sci USA 118(12). doi: 10.1073/pnas.2012800118.
<PeptideInternalHbondsFilter name="(&string;)" backbone_backbone="(true &bool;)"
backbone_sidechain="(false &bool;)" sidechain_sidechain="(false &bool;)"
exclusion_distance="(1 &non_negative_integer;)"
hbond_energy_cutoff="(-0.25 ℜ)" scorefxn="(&string;)"
residue_selector="(&string;)" hbond_cutoff="(1 &non_negative_integer;)"
confidence="(1.0 ℜ)" />