From 9e21344b0c8e1226a6ce0a48bce800540071fd78 Mon Sep 17 00:00:00 2001 From: Diego Javier Zea Date: Tue, 9 Jul 2024 23:19:11 +0200 Subject: [PATCH] Update docs --- docs/src/PDB.md | 39 +++++++++++++++++++++++++++++++++++---- 1 file changed, 35 insertions(+), 4 deletions(-) diff --git a/docs/src/PDB.md b/docs/src/PDB.md index f28c0697..31339bcc 100644 --- a/docs/src/PDB.md +++ b/docs/src/PDB.md @@ -14,7 +14,8 @@ using MIToS.PDB # to load the PDB module ## Features -- [**Read and parse**](@ref Read-and-parse-PDB-files) PDB and PDBML files. +- [**Read and parse**](@ref Read-and-parse-PDB-files) mmCIF, PDB, and PDBML files. +- Download structures from the PDB and AlphaFold databases. - Calculate distance and contacts between atoms or residues. - Determine interaction between residues. @@ -28,9 +29,10 @@ Depth = 4 ## Retrieve information from PDB database This module exports the `downloadpdb` function, to retrieve a PDB file from -[PDB database![](./assets/external-link.png)](http://www.rcsb.org/pdb/home/home.do). This -function downloads a gzipped `MMCIFFile` file, which could be easily read it with MIToS -by default, but you are able to determine the `format` as `PDBFile` if you want it. +[PDB database![](./assets/external-link.png)](http://www.rcsb.org/pdb/home/home.do). +By default, this function downloads a gzipped mmCIF file (`format=MMCIFFile`), which could +be easily read by MIToS. You are able to determine the `format` as `PDBFile` if you want to +download a PDB file instead. ```@example pdb_io using MIToS.PDB @@ -45,6 +47,35 @@ PDB entry. getpdbdescription("1IVO") ``` +## Retrieve information from AlphaFold database + +This module provides functions to download and query protein structures from AlphaFold DB. + +The `download_alphafold_structure` function downloads the structure file, in mmCIF format +by default, for a given UniProt Accession ID. You can set `format` to `PDBFile` to download +a PDB file instead. + +```@example alphafold_io +using MIToS.PDB + +# Get the structure for the human insulin +file = download_alphafold_structure("P01308") +``` + +If you need more information about that entry, you can use the `query_alphafolddb` function. +The `query_alphafolddb` function returns an `JSON3.Object` that works like a dictionary. + +```@example alphafold_io +json_result = query_alphafolddb("P01308") +``` + +You can access the information in the `JSON3.Object` using the keys. For example, to get +the URL to the PAE matrix image: + +```@example alphafold_io +pae_image_url = json_result["paeImageUrl"] +``` + ## [Read and parse PDB files](@id Read-and-parse-PDB-files) This is easy using the `read_file` and `parse_file` functions, indicating the filename and the