## Installation

NGLVieweR is available through GitHub

install.packages("remotes")
remotes::install_github("nvelden/NGLVieweR")

You can load a PDB (or and other supported format) directly or use a PDB code of a structure on RCSB.org. The below minimal example loads the PDB file and displays the structure in a “cartoon” representation.

#Load local pdb file
NGLVieweR("C:/7CID.pdb") %>%
#Load protein by PDB code
NGLVieweR("7CID") %>%
addRepresentation("cartoon")

Note: Use mouse for selection (left-click), rotate/move (left/right-click hold) and zooming (scroll wheel).

You can view a “basic” NGLVieweR Shiny application by running the below code. Use “API” for an example using API calls or any of the function names (e.g “addSelection”") for function specific examples.

library(NGLVieweR)
library(shiny)
NGLVieweR_example("basic") 

This package has been developed and tested using PDB files but supports loading of any of the following structural files: .mmcif, .cif, .mcif, .ent, .pqr, .gro, .sdf, .sd, .mol2 and .mmtf.

By default NGLVieweR guesses the file format from the file extension. Use the format parameter in case no or the wrong file extension is provided.

#Note that line formatting needs to be exact when reading from console!
benz <- "
702
-OEChem-02271511112D
9  8  0     0  0  0  0  0  0999 V2000
0.5369    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
1.4030    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
2.2690    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
1.8015    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
1.0044    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
1.9590    1.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
2.8059    1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
2.5790    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
0.0000    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
1  2  1  0  0  0  0
1  9  1  0  0  0  0
2  3  1  0  0  0  0
2  4  1  0  0  0  0
2  5  1  0  0  0  0
3  6  1  0  0  0  0
3  7  1  0  0  0  0
3  8  1  0  0  0  0
M  END
> <ID>
00001
> <DESCRIPTION>
Solvent produced by yeast-based fermentation of sugars.

"
NGLVieweR(benz, format="sdf") %>%
addRepresentation("ball+stick")

## Representations

You can load the structure as a “cartoon”, “ball+stick”, “line”, “surface”, “ribbon”, or any other representation listed in the NGL.js manual under “StructureRepresentation”. Multiple representations of the same structure can be overlaid by chaining the addSelection() function. Also see the “structure” tab in the demo app for a list of possible representations.

NGLVieweR("7CID") %>%
addRepresentation("ball+stick")

You can alter the appearance of select residues using the param argument. For a full list of options see the NGL.js “RepresentationParameters” and the “Selection language” section.

NGLVieweR("7CID") %>%
param = list(colorScheme = "residueindex")
) %>%
param = list(
sele = "233-248",
colorValue = "red",
colorScheme = "element"
)
) %>%
param = list(
colorValue = "white",
opacity = 0.1
)
)

## Stage

You can alter the background color or set the zoom or rotation speed using the stageParameters() function. For a full list of options, see the “StageParameters” method in the official NGL.js manual. In additions there are specific functions to set:

• Animation: setRock() or setSpin()
• Focus: setFocus()
• Quality: setQuality()

Note: Changes in background color are not visible in the RStudio viewer.

NGLVieweR("7CID") %>%
stageParameters(backgroundColor = "white", zoomSpeed = 1) %>%
param = list(name = "cartoon", colorScheme = "residueindex")
) %>%
setSpin()

## Labels

Labels can be added by setting the addRepresentation() type parameter to “label”. For a full list of of options, see the LabelRepresentationParameters section in the NGL.js manual. Also see the “label” tab in the demo app for possible label settings.

NGLVieweR("7CID") %>%
addRepresentation("ball+stick", param = list(
colorScheme = "element",
colorValue = "yellow",
sele = "20"
)) %>%
param = list(
sele = "20",
labelType = "format",
labelFormat = "[%(resname)s]%(resno)s", # or enter custom text
labelGrouping = "residue", # or "atom" (eg. sele = "20:A.CB")
color = "white",
fontFamiliy = "sans-serif",
xOffset = 1,
yOffset = 0,
zOffset = 0,
fixedSize = TRUE,
radiusSize = 1.5, # Label size
showBackground = FALSE
# backgroundColor="black",
# backgroundOpacity=0.5
)
)

## Zoom

You can zoom into specific residues using the ZoomMove() function.

NGLVieweR("7CID") %>%
param = list(
colorScheme = "element",
colorValue = "yellow",
sele = "20"
)
) %>%
param = list(
sele = "20",
labelType = "format",
labelFormat = "[%(resname)s]%(resno)s", # or enter custom text
labelGrouping = "residue", # or "atom" (eg. sele = "20:A.CB")
color = "white",
xOffset = 1,
fixedSize = TRUE,
) # Label size
) %>%
zoomMove(
center = "20",
zoom = "20",
duration = 0, # animation time in ms
z_offSet = -20
)

## Contact

Contacts between residues can be added by setting the addRepresentation() type parameter to “contact”. Using the sele parameter contacts for specific residues can be selected. The filterSele parameter can be used to only show contacts between two selections. In the below example Biotin and residues 23, 27, 43, 45, and 128 are selected sele="5001 or 23 or 27 or 43 or 45 or 128" and contacts are only shown between the residues and biotin filterSele=list("23 or 27 or 43 or 45 or 128", "5001"). This prevents the display of contacts between residues or water molecules.

NGLVieweR("3RY2") %>%
param = list(
name = "biotin",
colorvalue = "grey",
colorScheme = "element",
sele = "5001"
)
) %>%
param = list(
name = "interacting",
colorScheme = "element",
colorValue = "green",
sele = "23 or 27 or 43 or 45 or 128"
)
) %>%
zoomMove(
center = "27:B",
zoom = "27:B",
z_offSet = -20
) %>%
param = list(
name = "contact",
sele = "5001 or 23 or 27 or 43 or 45 or 128",
filterSele = list("23 or 27 or 45 or 128", "5001"),
labelVisible = TRUE,
labelFixedSize = FALSE,
labelUnit = "angstrom", # "", "angstrom", "nm"
labelSize = 2
# hydrogenBond=TRUE,
# weakHydrogenBond=FALSE,
# waterHydrogenBond=FALSE,
# backboneHydrogenBond=TRUE,
# hydrophobic=FALSE,
# halogenBond=TRUE,
# ionicInteraction=TRUE,
# metalCoordination=TRUE,
# cationPi=TRUE,
# piStacking=TRUE,
# maxHydrophobicDist= 4.0,
# maxHbondDist= 3.5,
# maxHbondSulfurDist= 4.1,
# maxHbondAccAngle= 45,
# maxHbondDonAngle= 45,
# maxHbondAccPlaneAngle= 90,
# maxHbondDonPlaneAngle= 30,
# maxPiStackingDist= 5.5,
# maxPiStackingOffset= 2.0,
# maxPiStackingAngle= 30,
# maxCationPiDist= 6.0,
# maxCationPiOffset= 2.0,
# maxIonicDist= 5.0,
# maxHalogenBondDist= 3.5,
# maxHalogenBondAngle= 30,
# maxMetalDist= 3.0,
# refineSaltBridges= TRUE,
# masterModelIndex= -1,
# lineOfSightDistFactor= 1
)
)

## Shiny

The NGLVieweROutput() and renderNGLVieweR() functions enable you to visualize PDB files within Shiny applications. See the NGLVieweR_example("basic") and “API” for live examples.

library(shiny)
library(NGLVieweR)
ui <- fluidPage(NGLVieweROutput("structure"))
server <- function(input, output) {
output$structure <- renderNGLVieweR({ NGLVieweR("7CID") %>% addRepresentation("cartoon", param = list( name = "cartoon", color = "residueindex" ) ) %>% addRepresentation("ball+stick", param = list( name = "cartoon", sele = "1-20", colorScheme = "element" ) ) %>% stageParameters(backgroundColor = "black") %>% setQuality("high") %>% setFocus(0) %>% setSpin(TRUE) }) } shinyApp(ui, server) ## API In Shiny apps, you can manipulate the NGLVieweR widget after creation using specific “API” calls. You can for instance add or remove representations by referring to their name using the addSelection() or removeSelection() functions. library(shiny) library(NGLVieweR) ui <- fluidPage( titlePanel("Viewer with API inputs"), sidebarLayout( sidebarPanel( textInput("selection", "Selection", "1-20"), selectInput("type", "Type", c("ball+stick", "cartoon", "backbone")), selectInput("color", "Color", c("orange", "grey", "white")), actionButton("add", "Add"), actionButton("remove", "Remove") ), mainPanel( NGLVieweROutput("structure") ) ) ) server <- function(input, output) { output$structure <- renderNGLVieweR({
NGLVieweR("7CID") %>%
param = list(name = "cartoon", colorScheme = "residueindex")
) %>%
stageParameters(backgroundColor = input$backgroundColor) %>% setQuality("high") %>% setFocus(0) %>% setSpin(TRUE) }) observeEvent(input$add, {
NGLVieweR_proxy("structure") %>%
addSelection(isolate(input$type), param = list( name = "sel1", sele = isolate(input$selection),
colorValue = isolate(input$color) ) ) }) observeEvent(input$remove, {
NGLVieweR_proxy("structure") %>%
removeSelection("sel1")
})
}
shinyApp(ui, server)

### Possible API functions are:

• addSelection()
• removeSelection()
• snapShot()
• updateColor()
• updateFocus()
• updateFullscreen()
• updateRepresentation()
• updateRock()
• updateSelection()
• updateSpin()
• updateStage()
• updateVisibility()
• updateZoomMove()

## Retrieving data from the widget

In a Shiny application one can retrieve information from the widget as inputs based on the NGLVieweR outputID. Suppose the outputID is “structure”, then the following information can be retrieved:

• input$structure_selection - Get details on the clicked residue. • input$structure_sequence - will return the sequence of the PDB file as a character vector.
• input$structure_resno - will return all the sequence numbers as a numeric vector. • input$structure_chainname - will return the chainname of each amino acid as a character vector,
• input$structure_rendering - will return TRUE if the widget is loading or FALSE when completed. • input$structure_PDB - will return the PDB file as a text string.
• input$structure_selAround - will return a list of atoms surrounding a clicked residue. In the below example a label, all contacts and residues in proximity of the clicked residue are displayed. library(shiny) library(NGLVieweR) library(stringr) ui <- fluidPage( titlePanel("Viewer with click interaction"), sidebarLayout( sidebarPanel(verbatimTextOutput('selection')), mainPanel(NGLVieweROutput("structure")) ) ) server <- function(input, output) { output$structure <- renderNGLVieweR({
NGLVieweR("3RY2") %>%
"ball+stick",
param = list(
name = "biotin",
colorvalue = "grey",
colorScheme = "element",
sele = "5001"
)
) %>%
zoomMove(center = "27:B",
zoom = "27:B",
z_offSet = -20) %>%
selectionParameters(3, "residue") #"atom"
})

#Save click selections
sele <- reactiveValues()

observe({
sele$aa <- str_extract(input$structure_selection, "(?<=[\$])(.*?)(?=\$)")
sele$aa_bond <- str_extract(input$structure_selection, "(?<=[\\]])(.*?)(?=[:space:])")
sele$resiChain <- str_extract(input$structure_selection, "(?<=[]])(.*?)(?=[.])")
sele$resi <- str_extract(input$structure_selection, "(?<=[]])(.*?)(?=[:])")
sele$fileName <- str_extract(input$structure_selection, "(?<=[(])(.*?)(?=[.])")
})

output$selection = renderPrint({ #Full selection print(input$structure_selection)
#Amino Acid
print(sele$aa) #Bond print(sele$aa_bond)
#Residue number + ChainNAme
print(sele$resiChain) #Residue number print(sele$resi)
#PDB name
print(sele$fileName) #SelAround print(input$structure_selAround)
})

observeEvent(input$structure_selAround, { NGLVieweR_proxy("structure") %>% removeSelection("selAround") NGLVieweR_proxy("structure") %>% addSelection( "ball+stick", param = list( name = "selAround", sele = input$structure_selAround,
colorValue = "grey"
)
)

})

observeEvent(sele$resiChain, { #Remove any selections NGLVieweR_proxy("structure") %>% removeSelection("label") NGLVieweR_proxy("structure") %>% removeSelection("contact") #Add label and contacts NGLVieweR_proxy("structure") %>% addSelection( "label", param = list( name = "label", sele = sele$resiChain,
labelType = "format",
labelFormat = "[%(resname)s]%(resno)s",
# or enter custom text
labelGrouping = "residue",
# or "atom" (eg. sele = "20:A.CB")
color = "white",
xOffset = 1,
fixedSize = TRUE,
)
) %>%
"contact",
param = list(
name = "contact",
sele = "*",
#Select all residues
filterSele =
list(sele\$resiChain, # Show bonds between selected residue
"*"),
# and all other residues
labelVisible = TRUE,
labelFixedSize = FALSE,
labelUnit = "angstrom",
# "", "angstrom", "nm"
labelSize = 2
)
)
})

}
shinyApp(ui, server)