R/502-readPDB.R

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

#' Read Protein Sequences in PDB Format
#'
#' Read Protein Sequences in PDB Format
#'
#' This function reads protein sequences in PDB (Protein Data Bank) format,
#' and return the amino acid sequences represented by single-letter code.
#'
#' @param file   The name of the file which the sequences in PDB format are
#'               to be read from. If it does not contain an absolute or
#'               relative path, the file name is relative to the current
#'               working directory, \code{\link{getwd}}.
#'               The default here is to read the \code{4HHB.PDB} file which
#'               is present in the \code{protseq} directory of the Rcpi package.
#'
#' @return A character vector, representing the amino acid sequence
#' of the single-letter code.
#'
#' @seealso See \code{\link{readFASTA}} for reading protein sequences
#' in FASTA format.
#'
#' @export readPDB
#'
#' @references
#' Protein Data Bank Contents Guide: Atomic Coordinate Entry Format Description,
#' Version 3.30. Accessed 2013-06-26.
#' \url{https://files.wwpdb.org/pub/pdb/doc/format_descriptions/Format_v33_Letter.pdf}
#'
#' @examples
#' Seq4HHB = readPDB(system.file('protseq/4HHB.pdb', package = 'Rcpi'))
#' Seq4HHB

readPDB = function(file = system.file('protseq/4HHB.pdb', package = 'Rcpi')) {

    pdb = scan(file, sep = '\n', what = 'complex', quiet = TRUE)

    category = gsub(' ', '', unlist(lapply(pdb, substring, 1, 6)))

    atomt  = unlist(lapply(pdb[category == 'ATOM'], substring, 14, 16))
    aminoa = as.character(unlist(lapply(pdb[category == 'ATOM'], substring, 18, 20)))
    chain  = unlist(lapply(pdb[category == 'ATOM'], substring, 22, 22))
    namino = as.numeric(unlist(lapply(pdb[category == 'ATOM'], substring, 23, 26)))
    atom   = data.frame(atom = atomt, aa = aminoa, chain = chain, naa = namino)

    uch = unique(chain)
    n   = length(uch)
    aaseq = vector('list', n)  # Each element in the list is a chain

    for(i in 1:n) {

        subatom = atom[atom$chain == uch[i], ]
        uaa     = unique(subatom$naa)
        aaseq[[i]] = as.factor(as.character(subatom$aa[unlist(
            lapply(uaa, FUN = function(X) { grep(X, subatom$naa)[1]} ))]))
        names(aaseq)[i] = paste('chain_', uch[i], sep = '')

    }

    dict = c(GLY = 'G', PRO = 'P', ALA = 'A', VAL = 'V', LEU = 'L',
             ILE = 'I', MET = 'M', CYS = 'C', PHE = 'F', TYR = 'Y',
             TRP = 'W', HIS = 'H', LYS = 'K', ARG = 'R', GLN = 'Q',
             ASN = 'N', GLU = 'E', ASP = 'D', SER = 'S', THR = 'T')

    for (i in 1:n) {

        pos = match(levels(aaseq[[i]]), names(dict))
        levels(aaseq[[i]]) = dict[pos]
        aaseq[[i]] = paste(as.character(aaseq[[i]]), collapse = '')

    }

    return(aaseq)

}