BioStructures examples

The best way to learn how to use the package is to read the BioStructures documentation. Here we give further examples, showing what you can do with the package.

A) Print the centroid coordinate of the sidechain heavy atoms for each residue in a protein:

using Statistics

struc = read("1AKE.pdb", PDB)
res_list = collectresidues(struc, standardselector)

function sidechainheavyselector(a::AbstractAtom)
    return !hydrogenselector(a) && !atomnameselector(a, backboneatomnames)
end

for res in res_list
    print(resid(res, full=true), "  ")
    if resname(res) == "GLY"
        println("no sidechain")
    else
        coord_array = coordarray(res, sidechainheavyselector)
        println(join(mean(coord_array, dims=2), "  "))
    end
end

B) Plot the temperature factors of a protein:

using Plots
calphas = collectatoms(struc, calphaselector)
plot(
    resnumber.(calphas),
    tempfactor.(calphas),
    xlabel="Residue number",
    ylabel="Temperature factor",
    label="",
)

C) Print the PDB records for all Cα atoms within 5 Å of residue 38:

for at in calphas
    if distance(struc['A'][38], at) < 5.0 && resnumber(at) != 38
        println(pdbline(at))
    end
end

D) Find the residues at the interface of a protein-protein interaction:

for res_a in collectresidues(struc["A"], standardselector)
    for res_b in collectresidues(struc["B"], standardselector)
        if distance(res_a, res_b) < 5.0
            println(resnumber(res_a), "A ", resnumber(res_b), "B")
        end
    end
end

E) Show the Ramachandran phi/psi angle plot of a protein structure:

using Plots
phi_angles, psi_angles = ramachandranangles(struc, standardselector)
scatter(
    rad2deg.(phi_angles),
    rad2deg.(psi_angles),
    title="Ramachandran plot",
    xlabel="Phi / degrees",
    ylabel="Psi / degrees",
    label="",
    xticks=[-180, -90, 0, 90, 180],
    yticks=[-180, -90, 0, 90, 180],
    xlims=(-180, 180),
    ylims=(-180, 180),
)

F) Calculate the RMSD and displacements between the heavy (non-hydrogen) atoms of two models in an NMR structure:

downloadpdb("1SSU")
struc_nmr = read("1SSU.pdb", PDB)
rmsd(struc_nmr[5], struc_nmr[10], superimpose=false, rmsdatoms=heavyatomselector)
displacements(struc_nmr[5], struc_nmr[10], superimpose=false, rmsdatoms=heavyatomselector)

G) Calculate the cysteine fraction of every protein in the PDB:

l = pdbentrylist()
for p in l
    downloadpdb(p, format=MMCIF) do fp
        s = read(fp, MMCIF)
        nres = countresidues(s, standardselector)
        if nres > 0
            frac = countresidues(s, standardselector, x -> resname(x) == "CYS") / nres
            println(p, "  ", round(frac, digits=2))
        end
    end
end

H) Interoperability is possible with other packages in the Julia ecosystem. For example, use NearestNeighbors.jl to find the 10 nearest residues to each residue:

using NearestNeighbors
struc = retrievepdb("1AKE")
ca = coordarray(struc["A"], cbetaselector)
kdtree = KDTree(ca; leafsize=10)
idxs, dists = knn(kdtree, ca, 10, true)

I) Interoperability with DataFrames.jl gives access to filtering, sorting, summary statistics and other writing options:

using DataFrames
using CSV
using Statistics
struc = retrievepdb("1ALW")
df = DataFrame(collectatoms(struc))
describe(df) # Show summary
mean(df.tempfactor) # Column-wise operations
sort(df, :x) # Sorting
CSV.write("1ALW.csv", df) # CSV file writing