36 lines
No EOL
1 KiB
R
36 lines
No EOL
1 KiB
R
gene = "pncA"
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drug = "pyrazinamide"
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#===================================
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#Iron centre --> purple
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#Catalytic triad --> yellow
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#Substrate binding --> teal and blue
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#H-bond --> green
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#====================================
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metal_aa_pos = c(49, 51, 57, 71)
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catalytic_aa_pos = c(8, 96, 138)
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substrate_aa_pos = c(13, 68, 103, 137)
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hbond_aa_pos = c(133, 134, 8, 138)
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active_aa_pos = sort(unique(c(metal_aa_pos
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, catalytic_aa_pos
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, substrate_aa_pos
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, hbond_aa_pos)))
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cat("\nNo. of active site residues for gene"
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, gene, ":"
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, length(active_aa_pos)
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, "\nThese are:\n"
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, active_aa_pos)
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cat("\n==================================================="
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, "\nActive site residues for", gene, "comprise of..."
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, "\n==================================================="
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, "\nMetal coordination centre residues:"
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, metal_aa_pos
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, "\nCatalytic triad residues:"
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, catalytic_aa_pos
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, "\nSubstrate binding residues:"
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, substrate_aa_pos
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, "\nH-bonding residues:"
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, hbond_aa_pos) |