diff --git a/.gitattributes b/.gitattributes index bed0738c7eeb449bca98b5d2f33c89a1ee56349a..f008b06d26d8a634696fe4ed32e46ba9cf1b02e6 100644 --- a/.gitattributes +++ b/.gitattributes @@ -58,3 +58,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +latest/msa_depths.csv filter=lfs diff=lfs merge=lfs -text diff --git a/CHANGELOG.txt b/CHANGELOG.txt new file mode 100644 index 0000000000000000000000000000000000000000..9cabe26a928c5103b2e93eec67644145cdd9a1b3 --- /dev/null +++ b/CHANGELOG.txt @@ -0,0 +1,107 @@ +# AlphaFold Protein Structure Database Changelog + +## 2025-09-15 +* Updated to UniProt 2025_03. +* Added 40,054 isoform sequences together with corresponding metadata. +* Added new metadata fields to all sequences: authorNames, groupName, + proteinFullNames, taxonomicClassification, keywords, functions, + catalyticActivities. +* Added Multiple Sequence Alignment (MSA) in the A3M format to all structures in + the database. This MSA was used as the input to the AlphaFold 2 model. This is + accompanied by msa_depths.csv which lists the MSA depth for each entry. +* 241,070,489 structures +* Differences in the number of proteins since v4: + * Added: 65,711,653 (including isoforms) + * Removed: 39,324,993 + * Changed: 276,539 + * Unchanged: 175,082,297 + + +### Changes +* CIF: Occupancy now uses 2 decimal digits instead of 1. +* CIF: Fixed global pLDDT `_ma_qa_metric_global.metric_value` to be computed as + a per-residue average, not per-atom. +* CIF: `_citation_author.citation_id` now uses "primary" instead of "1". + +## 2022-11-01 +* Improved prediction accuracy of about 4.4% of predictions +* 214,686,924 structures + +### Changes +* CIF: `_citation.id` now uses `primary` instead of `1`. +* Structures with consecutive CA-CA distance > 10 A are now filtered out. +* The list of 9,203,041 accessions with updated coordinates in this release is + in `v4/v4_updated_accessions.txt`. +* A sharded tar file with structures with updated coordinates in this release is + in `v4/updated_entries/v4_updated_entries-*.tar`. There are 921 shards + (from 0 to 920), each with at most 10,000 structures. + +## 2022-07-28 +* Added UniProt 2021_04 +* All CIF files are now ModelCIF-compliant +* New PAE format that is about 4x smaller than the old one +* 214,687,406 structures + +### Changes +* CIF: Added support for templates (added `_ma_template_ref_db_details`, + `_ma_template_details`, `_ma_template_trans_matrix`, updated `_ma_data`). +* CIF: Added `_pdbx_poly_seq_scheme.pdb_mon_id`, set to the same value as + `_pdbx_poly_seq_scheme.mon_id`. +* CIF: Updated `_database_2.database_id` from `AF` to `AlphaFoldDB` + (new standardized value). +* CIF: Updated `_ma_qa_metric.type` from `other` to `pLDDT` (new standardized + value). +* CIF: Moved the legal disclaimer from `_ma_data.content_type_other_details` to + `_pdbx_data_usage` and added link to the license file. +* CIF: Fixed `_ma_qa_metric_local.ordinal_id`, now going from 1 to `num_res` + instead of having constant value of 1. +* CIF: Fixed `_pdbx_audit_revision_details`, now containing the full revision + history instead of just the last revision. +* CIF: Added the `_ma_protocol_step` table. +* CIF: `_audit_conform.dict_name` is now `mmcif_ma.dic` (previously + `mmcif_af.dic`). +* CIF: `_audit_conform.dict_version` is now `1.3.9` (previously `1.0.2`). +* CIF: Updated `_audit_conform.dict_location` to + `https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic`. +* PAE: New format that removes redundant `residue1` and `residue2` fields, + renames the `distance` field to `predicted_aligned_error` and stores the PAE + values rounded to the closest integer in a 2D matrix. +* FTP: Renamed accession_ids.txt to accession_ids.csv. +* FTP: The FASTA file now includes protein name, UniProt accession, UniProt + identifier, organism name, organism identifier, and gene name (if known). + +## 2022-01-27 +* Added Global Health Organisms +* 995,411 structures + +### Changes +* No format changes + +## 2021-12-09 +* Added Swiss-Prot +* 804,872 structures + +### Changes +* CIF: Added the `_pdbx_poly_seq_scheme` table. +* CIF: DSSP now writes correct `beg_auth_seq_id` and `end_auth_seq_id`. +* CIF: Updated Nature paper citation information. +* CIF: Changed the model name from "AlphaFold model" to + "AlphaFold Monomer v2.0 model". +* CIF: Updated the `_af_target_ref_db_details` table to match the ModelCIF + specification. +* CIF: Updated `_audit_conform.dict_location` to point to the AFDB-specific + dictionary. +* CIF: Added missing field `_struct_ref.pdbx_align_end`. +* PDB: Fixed the `CRYST1` record to set also `Z = 1`. +* PDB: Models are now indexed from 1 instead of from 0. +* PDB: Updated Nature paper citation information. +* PDB: Changed the model in TITLE from "ALPHAFOLD V2.0" to + "ALPHAFOLD MONOMER V2.0". +* PAE: Colour normalization now has the same min (0.0) and max (31.75) for all + structures. +* FTP: archives now contain version suffix which is set based on the maximum + version of any file in an archive. + +## 2021-07-22 +* Initial release of 21 model organisms +* 365,198 structures \ No newline at end of file diff --git a/README.txt b/README.txt new file mode 100644 index 0000000000000000000000000000000000000000..7b26cd321859c509db8dfa1d602318f63e03a530 --- /dev/null +++ b/README.txt @@ -0,0 +1,97 @@ +ALPHAFOLD DATABASE FTP README + +This document describes the types of files available from the AlphaFold DB FTP +area at http://ftp.ebi.ac.uk/pub/databases/alphafold/. + +1.) download_metadata.json +This file contains a list of all the archive files available for bulk download. +The file is in JSON format and contains a list of objects with the following +fields: + +* archive_name: The name of the archive file, + e.g. "UP000006548_3702_ARATH_v2.tar", string, required +* num_predicted_structures: The count of predicted structures in the archive, + e.g. 27434, number, required +* size_bytes: The size of the archive file in bytes, + e.g. 3855707136, number, required +* type: The type/category of the archive file, e.g. "proteome", string, required +* species: The scientific name of the corresponding species, + e.g. "Homo sapiens", string, optional +* common_name: A common name of the corresponding species, + e.g. "Human", string, optional +* latin_common_name: Indicates if the common name is in Latin, + e.g. true, boolean, optional +* reference_proteome: The identifier of the reference proteome, + e.g. "UP000006548", string, optional +* label: A label for the archive file, + e.g. "Swiss-Prot (CIF files)", string, optional + +2.) accession_ids.csv +This file contains a list of all the UniProt accessions that have predictions in +the current database version of AlphaFold DB. The file is in CSV format and +includes the following columns, separated by a comma: + +* UniProt accession, e.g. A8H2R3 +* First residue index (UniProt numbering), e.g. 1 +* Last residue index (UniProt numbering), e.g. 199 +* AlphaFold DB identifier, e.g. AF-A8H2R3-F1 +* Latest version, e.g. 2 + +3.) msa_depths.csv +This file contains Multiple Sequence Alignment (MSA) depths for every entry in +the database. These depths correspond to the MSA files that have been given as +an input to AlphaFold to generate the structure prediction. The file is in CSV +format and includes the following columns, separated by a comma: + +* AFDB accession, e.g. AF-A8H2R3-F1 +* Multiple Sequence Alignment (MSA) depth, e.g. 1989. This is the number of + sequences in the MSA file. + +4.) sequences.fasta +This file contains sequences for all proteins in the current database version in +FASTA format. + +The format for the identifier row is: +>AFDB:UniqueIdentifier ProteinName UA=UniprotAccession UI=UniprotIdentifier + OS=OrganismName OX=OrganismIdentifier [GN=GeneName] +For example: +>AFDB:AF-Q5VSL9-F1 Striatin-interacting protein 1 UA=Q5VSL9 UI=Q5VSL9 + OS=Homo Sapiens OX=9606 GN=STRIP1 + +The fields in the identifier row match UniProt fields described in +https://www.uniprot.org/help/fasta-headers. The GN=GeneName field is optional +and provided only if known. + +The sequence row contains the corresponding amino acid sequence. Each sequence +is on a single line, i.e. there is no wrapping. + +5.) *.tar +These files are organised into several folders. The folder “latest” contains the +latest version of the archive files, while v* folders (e.g. v1, v2, etc.) have +the corresponding versions of the archive files. + +The archive files are TAR archives of GZIP compressed files for atomic +coordinate data in PDB and mmCIF formats. + +6.) diffs.ndjson.gz +This file lists entries that were added, removed, or changed in the current +database version. The file is newline-delimited JSON (NDJSON) compressed with +gzip. Each line is a single record with the following fields: + +id: AlphaFold DB identifier, e.g. "AF-Q5VSL9-F1", string, required + +status: Change type, one of "ADDED", "REMOVED", "CHANGED", string, required + +ref_len: Sequence length in the previous release, number, optional (only +for "CHANGED") + +cmp_len: Sequence length in the current release, number, optional (only +for "CHANGED") + +Example (one record per line): +{"id":"AF-A0A016SDI7-F1","status":"ADDED"} +{"id":"AF-A0A009DWB1-F1","status":"REMOVED"} +{"id":"AF-A0A017SPL2-F1","status":"CHANGED","ref_len":408,"cmp_len":409} + +Note: This file is the canonical per-release diff. It can be streamed and +filtered with standard tools (e.g. zcat, jq). \ No newline at end of file diff --git a/download_metadata.json b/download_metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..6101a310842e405e2afad50ddce512bb5584ff45 --- /dev/null +++ b/download_metadata.json @@ -0,0 +1 @@ +[{"archive_name": "UP000006548_3702_ARATH_v6.tar", "species": "Arabidopsis thaliana", "common_name": "Arabidopsis", "latin_common_name": true, "reference_proteome": "UP000006548", "num_predicted_structures": 27402, "size_bytes": 3877400576, "type": "proteome"}, {"archive_name": "UP000001940_6239_CAEEL_v6.tar", "species": "Caenorhabditis elegans", "common_name": "Nematode worm", "latin_common_name": false, "reference_proteome": "UP000001940", "num_predicted_structures": 19700, "size_bytes": 2777489920, "type": "proteome"}, {"archive_name": "UP000000559_237561_CANAL_v6.tar", "species": "Candida albicans", "common_name": "C. albicans", "latin_common_name": true, "reference_proteome": "UP000000559", "num_predicted_structures": 5973, "size_bytes": 1028541440, "type": "proteome"}, {"archive_name": "UP000000437_7955_DANRE_v6.tar", "species": "Danio rerio", "common_name": "Zebrafish", "latin_common_name": false, "reference_proteome": "UP000000437", "num_predicted_structures": 26290, "size_bytes": 4979466752, "type": "proteome"}, {"archive_name": "UP000002195_44689_DICDI_v6.tar", "species": "Dictyostelium discoideum", "common_name": "Dictyostelium", "latin_common_name": true, "reference_proteome": "UP000002195", "num_predicted_structures": 12612, "size_bytes": 2292386816, "type": "proteome"}, {"archive_name": "UP000000803_7227_DROME_v6.tar", "species": "Drosophila melanogaster", "common_name": "Fruit fly", "latin_common_name": false, "reference_proteome": "UP000000803", "num_predicted_structures": 13461, "size_bytes": 2319755776, "type": "proteome"}, {"archive_name": "UP000000625_83333_ECOLI_v6.tar", "species": "Escherichia coli", "common_name": "E. coli", "latin_common_name": true, "reference_proteome": "UP000000625", "num_predicted_structures": 4370, "size_bytes": 477871104, "type": "proteome"}, {"archive_name": "UP000008827_3847_SOYBN_v6.tar", "species": "Glycine max", "common_name": "Soybean", "latin_common_name": false, "reference_proteome": "UP000008827", "num_predicted_structures": 55796, "size_bytes": 7616606720, "type": "proteome"}, {"archive_name": "UP000005640_9606_HUMAN_v6.tar", "species": "Homo sapiens", "common_name": "Human", "latin_common_name": false, "reference_proteome": "UP000005640", "num_predicted_structures": 23586, "size_bytes": 5177506304, "type": "proteome"}, {"archive_name": "UP000000805_243232_METJA_v6.tar", "species": "Methanocaldococcus jannaschii", "common_name": "M. jannaschii", "latin_common_name": true, "reference_proteome": "UP000000805", "num_predicted_structures": 1773, "size_bytes": 181713920, "type": "proteome"}, {"archive_name": "UP000000589_10090_MOUSE_v6.tar", "species": "Mus musculus", "common_name": "Mouse", "latin_common_name": false, "reference_proteome": "UP000000589", "num_predicted_structures": 21452, "size_bytes": 3782078976, "type": "proteome"}, {"archive_name": "UP000059680_39947_ORYSJ_v6.tar", "species": "Oryza sativa", "common_name": "Asian rice", "latin_common_name": false, "reference_proteome": "UP000059680", "num_predicted_structures": 43645, "size_bytes": 4723294720, "type": "proteome"}, {"archive_name": "UP000002494_10116_RAT_v6.tar", "species": "Rattus norvegicus", "common_name": "Rat", "latin_common_name": false, "reference_proteome": "UP000002494", "num_predicted_structures": 22152, "size_bytes": 3776509440, "type": "proteome"}, {"archive_name": "UP000002311_559292_YEAST_v6.tar", "species": "Saccharomyces cerevisiae", "common_name": "Budding yeast", "latin_common_name": false, "reference_proteome": "UP000002311", "num_predicted_structures": 6055, "size_bytes": 1024019456, "type": "proteome"}, {"archive_name": "UP000002485_284812_SCHPO_v6.tar", "species": "Schizosaccharomyces pombe", "common_name": "Fission yeast", "latin_common_name": false, "reference_proteome": "UP000002485", "num_predicted_structures": 5196, "size_bytes": 840982016, "type": "proteome"}, {"archive_name": "UP000007305_4577_MAIZE_v6.tar", "species": "Zea mays", "common_name": "Maize", "latin_common_name": false, "reference_proteome": "UP000007305", "num_predicted_structures": 39139, "size_bytes": 5023941632, "type": "proteome"}, {"archive_name": "UP000001631_447093_AJECG_v6.tar", "species": "Ajellomyces capsulatus", "common_name": "Ajellomyces capsulatus", "latin_common_name": false, "reference_proteome": "UP000001631", "num_predicted_structures": 9199, "size_bytes": 1428343296, "type": "global_health"}, {"archive_name": "UP000006672_6279_BRUMA_v6.tar", "species": "Brugia malayi", "common_name": "Brugia malayi", "latin_common_name": false, "reference_proteome": "UP000006672", "num_predicted_structures": 10972, "size_bytes": 1713548288, "type": "global_health"}, {"archive_name": "UP000000799_192222_CAMJE_v6.tar", "species": "Campylobacter jejuni", "common_name": "C. jejuni", "latin_common_name": true, "reference_proteome": "UP000000799", "num_predicted_structures": 1620, "size_bytes": 182684672, "type": "global_health"}, {"archive_name": "UP000094526_86049_9EURO1_v6.tar", "species": "Cladophialophora carrionii", "common_name": "Cladophialophora carrionii", "latin_common_name": false, "reference_proteome": "UP000094526", "num_predicted_structures": 11170, "size_bytes": 1812907520, "type": "global_health"}, {"archive_name": "UP000274756_318479_DRAME_v6.tar", "species": "Dracunculus medinensis", "common_name": "Dracunculus medinensis", "latin_common_name": false, "reference_proteome": "UP000274756", "num_predicted_structures": 10834, "size_bytes": 1429495808, "type": "global_health"}, {"archive_name": "UP000053029_1442368_9EURO2_v6.tar", "species": "Fonsecaea pedrosoi", "common_name": "Fonsecaea pedrosoi", "latin_common_name": 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"Leishmania infantum", "common_name": "L. infantum", "latin_common_name": true, "reference_proteome": "UP000008153", "num_predicted_structures": 7924, "size_bytes": 1580325376, "type": "global_health"}, {"archive_name": "UP000078237_100816_9PEZI1_v6.tar", "species": "Madurella mycetomatis", "common_name": "Madurella mycetomatis", "latin_common_name": false, "reference_proteome": "UP000078237", "num_predicted_structures": 9561, "size_bytes": 1610682368, "type": "global_health"}, {"archive_name": "UP000000806_272631_MYCLE_v6.tar", "species": "Mycobacterium leprae", "common_name": "Mycobacterium leprae", "latin_common_name": false, "reference_proteome": "UP000000806", "num_predicted_structures": 1602, "size_bytes": 184752128, "type": "global_health"}, {"archive_name": "UP000001584_83332_MYCTU_v6.tar", "species": "Mycobacterium tuberculosis", "common_name": "M. tuberculosis", "latin_common_name": true, "reference_proteome": "UP000001584", "num_predicted_structures": 3991, "size_bytes": 449242624, "type": "global_health"}, {"archive_name": "UP000000535_242231_NEIG1_v6.tar", "species": "Neisseria gonorrhoeae", "common_name": "N. gonorrhoeae", "latin_common_name": true, "reference_proteome": "UP000000535", "num_predicted_structures": 2106, "size_bytes": 204283904, "type": "global_health"}, {"archive_name": "UP000006304_1133849_9NOCA1_v6.tar", "species": "Nocardia brasiliensis", "common_name": "Nocardia brasiliensis", "latin_common_name": false, "reference_proteome": "UP000006304", "num_predicted_structures": 8398, "size_bytes": 914921472, "type": "global_health"}, {"archive_name": "UP000024404_6282_ONCVO_v6.tar", "species": "Onchocerca volvulus", "common_name": "Onchocerca volvulus", "latin_common_name": false, "reference_proteome": "UP000024404", "num_predicted_structures": 12039, "size_bytes": 1698997248, "type": "global_health"}, {"archive_name": "UP000002059_502779_PARBA_v6.tar", "species": "Paracoccidioides lutzii", "common_name": "Paracoccidioides lutzii", "latin_common_name": false, "reference_proteome": "UP000002059", "num_predicted_structures": 8794, "size_bytes": 1356795904, "type": "global_health"}, {"archive_name": "UP000001450_36329_PLAF7_v6.tar", "species": "Plasmodium falciparum", "common_name": "P. falciparum", "latin_common_name": true, "reference_proteome": "UP000001450", "num_predicted_structures": 5168, "size_bytes": 1203016192, "type": "global_health"}, {"archive_name": "UP000002438_208964_PSEAE_v6.tar", "species": "Pseudomonas aeruginosa", "common_name": "P. aeruginosa", "latin_common_name": true, "reference_proteome": "UP000002438", "num_predicted_structures": 5555, "size_bytes": 641853440, "type": "global_health"}, {"archive_name": "UP000001014_99287_SALTY_v6.tar", "species": "Salmonella typhimurium", "common_name": "S. typhimurium", "latin_common_name": true, "reference_proteome": "UP000001014", "num_predicted_structures": 4526, "size_bytes": 499788800, "type": "global_health"}, {"archive_name": "UP000008854_6183_SCHMA_v6.tar", "species": "Schistosoma mansoni", "common_name": "Schistosoma mansoni", "latin_common_name": false, "reference_proteome": "UP000008854", "num_predicted_structures": 9735, "size_bytes": 1889169408, "type": "global_health"}, {"archive_name": "UP000002716_300267_SHIDS_v6.tar", "species": "Shigella dysenteriae", "common_name": "S. dysenteriae", "latin_common_name": true, "reference_proteome": "UP000002716", "num_predicted_structures": 3893, "size_bytes": 390678016, "type": "global_health"}, {"archive_name": "UP000018087_1391915_SPOS1_v6.tar", "species": "Sporothrix schenckii", "common_name": "Sporothrix schenckii", "latin_common_name": false, "reference_proteome": "UP000018087", "num_predicted_structures": 8652, "size_bytes": 1592406528, "type": "global_health"}, {"archive_name": "UP000008816_93061_STAA8_v6.tar", "species": "Staphylococcus aureus", "common_name": "S. aureus", "latin_common_name": true, "reference_proteome": "UP000008816", 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