#include <ZincSiteFinder.hh>

Inheritance diagram for protocols::metal_interface::ZincSiteFinder:

Public Member Functions
	ZincSiteFinder ()

	ZincSiteFinder (core::Size zinc_res)

	~ZincSiteFinder () override

utility::vector1 < protocols::metal_interface::MetalSiteResidueOP >	find_zinc_site (core::pose::Pose const &pose)

virtual void	set_expecting_n_ligands (core::Size n)

virtual bool	check_for_parse_error ()

Private Attributes
core::Size	n_ligands_

core::Size	zinc_res_

bool	parse_error_

utility::vector1 < protocols::metal_interface::MetalSiteResidueOP >	msr_

Constructor & Destructor Documentation

protocols::metal_interface::ZincSiteFinder::ZincSiteFinder ( )

References msr_.

protocols::metal_interface::ZincSiteFinder::ZincSiteFinder ( core::Size zinc_res )

References msr_.

protocols::metal_interface::ZincSiteFinder::~ZincSiteFinder ( )

overridedefault

Member Function Documentation

bool protocols::metal_interface::ZincSiteFinder::check_for_parse_error ( )

virtual

References parse_error_.

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > protocols::metal_interface::ZincSiteFinder::find_zinc_site ( core::pose::Pose const & pose )

First finds zinc, then iterates through protein residues until a Cys/His/Asp/Glu sidechain atom (S, N, O) is within 3 Angstroms of the zinc. Upon finding this residue, it appends the vector of MetalSiteResidue objects.

References core::conformation::Residue::atom(), core::conformation::Residue::atom_index(), core::chemical::DISULFIDE, protocols::metal_interface::find_closest_atom(), core::conformation::Residue::has_variant_type(), msr_, n_ligands_, core::conformation::Residue::name3(), parse_error_, core::pose::Pose::residue(), core::pose::Pose::size(), protocols::TR(), core::conformation::Atom::xyz(), and zinc_res_.