Visualising 3D structures
Philipp Bayer
15 March 2022
Last updated: 2022-03-16
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Knit directory: Amphibolis_Posidonia_Comparison/
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Let’s compare some 3D structures from the interesting genes in MSA
library(bio3d)
knitr::opts_knit$set(root.dir = rprojroot::find_rstudio_root_file())SOS3
First, let’s just load one of them
# the 'real' one from X-ray crystallography
ara_SOS3_real <- read.pdb('data//SOS3_OG0000189/Arabidopsis_SOS3_1v1f.pdb')
# the alphafold ones
amphibolis_SOS3_alpha <- read.pdb('data//SOS3_OG0000189/Amphibolis_fixed_SOS3_40588.result/Amphibolis_fixed_SOS3_40588_unrelaxed_rank_1_model_4.pdb')
posi_SOS3_alpha <- read.pdb('data//SOS3_OG0000189/6P_australis_SOS3_dcfd4.result/6P_australis_SOS3_dcfd4_unrelaxed_rank_1_model_1.pdb')
rice_SOS3_alpha <- read.pdb('data//SOS3_OG0000189/LOC_Os05g45810.1_colabfold_test_77dbc.result/test_77dbc_unrelaxed_rank_1_model_4.pdb')ara_SOS3_gaps <- gap.inspect(ara_SOS3_real$xyz)
ara.xyz <- ara_SOS3_real$xyz[ara_SOS3_gaps$f.inds]
amphi_gaps <- gap.inspect(amphibolis_SOS3_alpha$xyz)
amph.xyz <- amphibolis_SOS3_alpha$xyz[amphi_gaps$f.inds]
a <- torsion.xyz(ara.xyz, atm.inc=1)
b <- torsion.xyz(amph.xyz, atm.inc=1)
d.ab <- wrap.tor(a-b)Warning in a - b: longer object length is not a multiple of shorter object
lengthd.ab[is.na(d.ab)] <- 0
plot.bio3d(abs(d.ab), typ="h", xlab="Residue No.",
ylab = "Difference Angle")
posi_SOS3_gaphs <- gap.inspect(posi_SOS3_alpha$xyz)
posi.xyz <- posi_SOS3_alpha$xyz[posi_SOS3_gaphs$f.inds]
a <- torsion.xyz(posi.xyz, atm.inc=1)
b <- torsion.xyz(amph.xyz, atm.inc=1)
d.ab <- wrap.tor(a-b)Warning in a - b: longer object length is not a multiple of shorter object
lengthd.ab[is.na(d.ab)] <- 0
plot.bio3d(abs(d.ab), typ="h", xlab="Residue No.",
ylab = "Difference Angle")
library(r3dmol)Warning: package 'r3dmol' was built under R version 4.1.3m_glimpse(ara_SOS3_real, outline = FALSE) %>%
m_spin()m_glimpse(rice_SOS3_alpha, outline = FALSE) %>%
m_spin()m_glimpse(posi_SOS3_alpha, outline = FALSE) %>%
m_spin()m1 <- r3dmol() %>%
m_add_model(data = 'data//SOS3_OG0000189/6P_australis_SOS3_dcfd4.result/6P_australis_SOS3_dcfd4_unrelaxed_rank_1_model_1.pdb', format = "pdb") %>%
m_zoom_to() %>%
m_set_style(style = m_style_cartoon(color = "spectrum"))
m2 <- r3dmol() %>%
m_add_model(data = 'data//SOS3_OG0000189/Amphibolis_fixed_SOS3_40588.result/Amphibolis_fixed_SOS3_40588_unrelaxed_rank_1_model_4.pdb', format = "pdb") %>%
m_zoom_to() %>%
m_set_style(style = m_style_cartoon(color = "spectrum"))
m3 <- r3dmol() %>%
m_add_model(data = m_fetch_pdb('1v1f'), format = "pdb") %>%
m_zoom_to() %>%
m_set_style(style = m_style_cartoon(color = "spectrum"))
m4 <- r3dmol() %>%
m_add_model(data = "data//SOS3_OG0000189/LOC_Os05g45810.1_colabfold_test_77dbc.result/test_77dbc_unrelaxed_rank_1_model_4.pdb", format = "pdb") %>%
m_zoom_to() %>%
m_set_style(style = m_style_cartoon(color = "spectrum"))
m_grid(
viewer = list(m1, m2, m3, m4),
rows = 2,
cols = 2,
control_all = TRUE,
viewer_config = m_viewer_spec(
backgroundColor = "lightblue"
)
)Let’s compare these properly
files <- c('data//SOS3_OG0000189/Amphibolis_fixed_SOS3_40588.result/Amphibolis_fixed_SOS3_40588_unrelaxed_rank_1_model_4.pdb','data//SOS3_OG0000189/6P_australis_SOS3_dcfd4.result/6P_australis_SOS3_dcfd4_unrelaxed_rank_1_model_1.pdb')
pdbs <- pdbaln(files, exefile='msa')Reading PDB files:
data//SOS3_OG0000189/Amphibolis_fixed_SOS3_40588.result/Amphibolis_fixed_SOS3_40588_unrelaxed_rank_1_model_4.pdb
data//SOS3_OG0000189/6P_australis_SOS3_dcfd4.result/6P_australis_SOS3_dcfd4_unrelaxed_rank_1_model_1.pdb
..
Extracting sequences
pdb/seq: 1 name: data//SOS3_OG0000189/Amphibolis_fixed_SOS3_40588.result/Amphibolis_fixed_SOS3_40588_unrelaxed_rank_1_model_4.pdb
pdb/seq: 2 name: data//SOS3_OG0000189/6P_australis_SOS3_dcfd4.result/6P_australis_SOS3_dcfd4_unrelaxed_rank_1_model_1.pdb #xyz <- pdbfit( posi_SOS3_alpha, rice_SOS3_alpha, core.inds )core <- core.find(pdbs) core size 143 of 144 vol = 0
FINISHED: Min vol ( 0.5 ) reachedcol=rep("black", length(core$volume))
col[core$volume<2]="pink"; col[core$volume<1]="red"
plot(core, col=col)
core.inds <- print(core, vol=1.0)# 144 positions (cumulative volume <= 1 Angstrom^3)
start end length
1 1 144 144xyz <- pdbfit( pdbs, core.inds, outpath = 'output/quick_fit.pdb' )
rd <- rmsd(xyz)Warning in rmsd(xyz): No indices provided, using the 144 non NA positionshist(rd, breaks=40, xlab="RMSD (Å)", main="Histogram of RMSD")
gaps.xyz2 <- gap.inspect(pdbs$xyz[c(1,2), ])
a.xyz <- pdbs$xyz[1, gaps.xyz2$f.inds]
b.xyz <- pdbs$xyz[2, gaps.xyz2$f.inds]
a <- torsion.xyz(a.xyz, atm.inc=1)
b <- torsion.xyz(b.xyz, atm.inc=1)
d.ab <- wrap.tor(a-b)
d.ab[is.na(d.ab)] <- 0
plot.bio3d(abs(d.ab), typ="h", xlab="Residue No.",
ylab = "Difference Angle")
MUCH better.
a <- dm.xyz(a.xyz)
b <- dm.xyz(b.xyz)
plot.dmat( (a - b), nlevels=10, grid.col="gray", xlab="1tag", ylab="1tnd")
gaps.pos <- gap.inspect(pdbs$xyz)
pc.xray <- pca.xyz(xyz[, gaps.pos$f.inds])
pc.xray
Call:
pca.xyz(xyz = xyz[, gaps.pos$f.inds])
Class:
pca
Number of eigenvalues:
432
Eigenvalue Variance Cumulative
PC 1 2619.076 100 100
PC 2 0.000 0 100
PC 3 0.000 0 100
PC 4 0.000 0 100
PC 5 0.000 0 100
PC 6 0.000 0 100
(Obtained from 2 conformers with 432 xyz input values).
+ attr: L, U, z, au, sdev, mean, callplot(pc.xray)
sessionInfo()R version 4.1.0 (2021-05-18)
Platform: x86_64-w64-mingw32/x64 (64-bit)
Running under: Windows 10 x64 (build 19042)
Matrix products: default
locale:
[1] LC_COLLATE=English_Australia.1252 LC_CTYPE=English_Australia.1252
[3] LC_MONETARY=English_Australia.1252 LC_NUMERIC=C
[5] LC_TIME=English_Australia.1252
attached base packages:
[1] stats graphics grDevices utils datasets methods base
other attached packages:
[1] r3dmol_0.1.2 bio3d_2.4-3 workflowr_1.6.2
loaded via a namespace (and not attached):
[1] xfun_0.27 bslib_0.3.1 vctrs_0.3.8
[4] htmltools_0.5.2 stats4_4.1.0 yaml_2.2.1
[7] utf8_1.2.2 rlang_0.4.12 jquerylib_0.1.4
[10] later_1.3.0 pillar_1.6.4 glue_1.6.2
[13] BiocGenerics_0.38.0 GenomeInfoDbData_1.2.6 lifecycle_1.0.1
[16] stringr_1.4.0 zlibbioc_1.38.0 Biostrings_2.60.2
[19] htmlwidgets_1.5.4 evaluate_0.14 knitr_1.36
[22] IRanges_2.26.0 fastmap_1.1.0 httpuv_1.6.3
[25] GenomeInfoDb_1.28.4 parallel_4.1.0 fansi_0.5.0
[28] highr_0.9 msa_1.24.0 Rcpp_1.0.7
[31] xtable_1.8-4 promises_1.2.0.1 S4Vectors_0.30.2
[34] jsonlite_1.7.2 XVector_0.32.0 mime_0.12
[37] fs_1.5.0 digest_0.6.28 stringi_1.7.5
[40] shiny_1.7.1 grid_4.1.0 rprojroot_2.0.2
[43] tools_4.1.0 bitops_1.0-7 magrittr_2.0.1
[46] sass_0.4.0 RCurl_1.98-1.5 tibble_3.1.5
[49] crayon_1.4.1 whisker_0.4 pkgconfig_2.0.3
[52] ellipsis_0.3.2 rmarkdown_2.11 R6_2.5.1
[55] git2r_0.28.0 compiler_4.1.0