Residue distance calculation
http://edamontology.org/operation_2950
Calculate contacts between residues, or between residues and other groups, in a protein structure, on the basis of distance calculations.
Synonyms: Residue contact calculation (residue-nucleic acid), Residue contact calculation (residue-metal), WHATIF:SymmetryContact, Residue contact calculation (residue-ligand), Residue contact calculation (residue-negative ion), HET group detection
Term info
- WHATIF:ShowLigandContacts
- WHATIF:HasMetalContactsPlus
- WHATIF:HasNegativeIonContacts
- WHATIF:ShowProteiNucleicContacts
- WHATIF:HasNucleicContacts
- WHATIF:ShowDrugContacts
- WHATIF: HETGroupNames
- WHATIF:HasMetalContacts
- WHATIF:HasNegativeIonContactsPlus
- WHATIF:ShowDrugContactsShort
operations, edam
beta12orEarlier
This includes identifying HET groups, which usually correspond to ligands, lipids, but might also (not consistently) include groups that are attached to amino acids. Each HET group is supposed to have a unique three letter code and a unique name which might be given in the output. It can also include calculation of symmetry contacts, i.e. a contact between two atoms in different asymmetric unit.
WHATIF:HasNucleicContacts, WHATIF:HasNegativeIonContactsPlus, WHATIF:ShowProteiNucleicContacts, WHATIF:ShowLigandContacts, WHATIF:HasNegativeIonContacts, WHATIF:HasMetalContacts, WHATIF: HETGroupNames, WHATIF:ShowDrugContacts, WHATIF:ShowDrugContactsShort, WHATIF:HasMetalContactsPlus