added my_logolas.R

This commit is contained in:
Tanushree Tunstall 2022-01-24 13:46:50 +00:00
parent febb8f0f7f
commit 9aa62b33b1
5 changed files with 1423 additions and 93 deletions

View file

@ -2,7 +2,20 @@ gene = "gid"
drug = "streptomycin"
rna_bind_aa_pos = c(96, 97, 118, 163)
bin_aa_pos = c(48, 51, 137, 200)
active_aa_pos = c(rna_bind_aa_pos, bin_aa_pos)
binding_aa_pos = c(48, 51, 137, 200)
active_aa_pos = sort(unique(c(rna_bind_aa_pos, binding_aa_pos)))
#rna_site = G518
cat("\nNo. of active site residues for gene"
, gene, ":"
, length(active_aa_pos)
, "\nThese are:\n"
, active_aa_pos)
cat("\n==================================================="
, "\nActive site residues for", gene, "comprise of..."
, "\n==================================================="
, "\nRNA binding residues:"
, rna_bind_aa_pos
, "\nBinding site residues:"
, binding_aa_pos)

View file

@ -1,2 +1,36 @@
gene = "pncA"
drug = "pyrazinamide"
#===================================
#Iron centre --> purple
#Catalytic triad --> yellow
#Substrate binding --> teal and blue
#H-bond --> green
#====================================
metal_aa_pos = c(49, 51, 57, 71)
catalytic_aa_pos = c(8, 96, 138)
substrate_aa_pos = c(13, 68, 103, 137)
hbond_aa_pos = c(133, 134, 8, 138)
active_aa_pos = sort(unique(c(metal_aa_pos
, catalytic_aa_pos
, substrate_aa_pos
, hbond_aa_pos)))
cat("\nNo. of active site residues for gene"
, gene, ":"
, length(active_aa_pos)
, "\nThese are:\n"
, active_aa_pos)
cat("\n==================================================="
, "\nActive site residues for", gene, "comprise of..."
, "\n==================================================="
, "\nMetal coordination centre residues:"
, metal_aa_pos
, "\nCatalytic triad residues:"
, catalytic_aa_pos
, "\nSubstrate binding residues:"
, substrate_aa_pos
, "\nH-bonding residues:"
, hbond_aa_pos)