Protein Data Bank

Two forces converged to initiate the PDB: a small but growing collection of sets of protein structure data determined by X-ray diffraction; and the newly available (1968) molecular graphics display, the Brookhaven RAster Display (BRAD), to visualize these protein structures in 3-D. In 1969, with the sponsorship of Walter Hamilton at the Brookhaven National Laboratory, Edgar Meyer (Texas A&M University) began to write software to store atomic coordinate files in a common format to make them available for geometric and graphical evaluation. By 1971, one of Meyer's programs, SEARCH, enabled researchers to remotely access information from the database to study protein structures offline.{{cite journal |author=Meyer EF |year=1997 |title=The first years of the Protein Data Bank |journal=Protein Science |volume=6 |pages=1591–1597 |publisher=Cambridge University Press |doi=10.1002/pro.5560060724 |pmid=9232661 |issue=7 |pmc=2143743}} SEARCH was instrumental in enabling networking, thus marking the functional beginning of the PDB.

The Protein Data Bank was announced in October 1971 in Nature New Biology{{cite journal |journal= Nature New Biology |year=1971 |title=Protein Data Bank |volume=233 |doi=10.1038/newbio233223b0|doi-access=free }} as a joint venture between Cambridge Crystallographic Data Centre, UK and Brookhaven National Laboratory, US.

Upon Hamilton's death in 1973, Tom Koetzle took over direction of the PDB for the subsequent 20 years. In January 1994, Joel Sussman of Israel's Weizmann Institute of Science was appointed head of the PDB. In October 1998,{{cite journal |date=January 2000 | title = The Protein Data Bank | journal = Nucleic Acids Res. | volume = 28 | issue = 1 | pages = 235–242 | doi = 10.1093/nar/28.1.235 | url= | pmid = 10592235 | pmc = 102472 |vauthors=Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE }}

the PDB was transferred to the Research Collaboratory for Structural Bioinformatics (RCSB);{{cite web| url= http://home.rcsb.org/ | website= RCSB.org| publisher= Research Collaboratory for Structural Bioinformatics| title= Research Collaboratory for Structural Bioinformatics | archive-url=https://web.archive.org/web/20070205000027/http://home.rcsb.org/ |archive-date=2007-02-05 }} the transfer was completed in June 1999. The new director was Helen M. Berman of Rutgers University (one of the managing institutions of the RCSB, the other being the San Diego Supercomputer Center at UC San Diego).{{cite web |title=RCSB PDB Newsletter Archive |publisher=RCSB Protein Data Bank |url=http://www.rcsb.org/pdb/static.do?p=general_information/news_publications/newsletters/newsletter.html}} In 2003, with the formation of the wwPDB, the PDB became an international organization. The founding members are PDBe (Europe), RCSB (US), and PDBj (Japan). The BMRB{{cite web|url=http://www.bmrb.wisc.edu|title= Biological Magnetic Resonance Bank|website= bmrb.wisc.edu}} joined in 2006. Each of the four members of wwPDB can act as deposition, data processing and distribution centers for PDB data. The data processing refers to the fact that wwPDB staff review and annotate each submitted entry.{{cite book |vauthors=Curry E, Freitas A, O'Riáin S |chapter-url=https://books.google.com/books?id=DsMrnk9-4NsC&pg=PA25 |chapter=The Role of Community-Driven Data Curation for Enterprises |title=Linking Enterprise Data |editor=D. Wood |location=Boston |publisher=Springer US |year=2010 |pages=25–47 |isbn=978-1-441-97664-2}} The data are then automatically checked for plausibility (the source code{{cite web|url=http://sw-tools.pdb.org/apps/VAL/index.html|title=PDB Validation Suite|website=sw-tools.pdb.org}} for this validation software has been made available to the public at no charge).

The PDB database is updated weekly (UTC+0 Wednesday), along with its holdings list.{{cite web |url=http://www.rcsb.org/pdb/statistics/holdings.do |title=PDB Current Holdings Breakdown |publisher=RCSB |access-date=2007-07-02 |archive-date=2007-07-04 |archive-url=https://web.archive.org/web/20070704045207/http://www.rcsb.org/pdb/statistics/holdings.do |url-status=dead }} {{As of|2023|01|10}}, the PDB comprised:

::162,041 structures in the PDB have a structure factor file.

::11,242 structures have an NMR restraint file.

::5,774 structures in the PDB have a chemical shifts file.

::13,388 structures in the PDB have a 3DEM map file deposited in EM Data Bank

File:Rate of Protein Structure Determination-2019b.png, 3DEM = 3D Electron microscopy.{{cite journal | vauthors = Burley SK, Berman HM, Bhikadiya C, Bi C, Chen L, Costanzo LD, etal | collaboration = wwPDB consortium | title = Protein Data Bank: the single global archive for 3D macromolecular structure data | journal = Nucleic Acids Research | volume = 47 | issue = D1 | pages = D520–D528 | date = January 2019 | pmid = 30357364 | pmc = 6324056 | doi = 10.1093/nar/gky949 }}]]

Most structures are determined by X-ray diffraction, but about 7% of structures are determined by protein NMR. When using X-ray diffraction, approximations of the coordinates of the atoms of the protein are obtained, whereas using NMR, the distance between pairs of atoms of the protein is estimated. The final conformation of the protein is obtained from NMR by solving a distance geometry problem. After 2013, a growing number of proteins are determined by cryo-electron microscopy.

For PDB structures determined by X-ray diffraction that have a structure factor file, their electron density map may be viewed. The data of such structures may be viewed on the three PDB websites.

Historically, the number of structures in the PDB has grown at an approximately exponential rate, with 100 registered structures in 1982, 1,000 structures in 1993, 10,000 in 1999, 100,000 in 2014, and 200,000 in January 2023.{{Cite journal| author = Anon | doi = 10.1038/509260a| pmid = 24834514| title = Hard data: It has been no small feat for the Protein Data Bank to stay relevant for 100,000 structures| journal = Nature| volume = 509| issue = 7500| pages = 260| year = 2014| doi-access = free}}{{cite web |last1=Protein Data Bank |title=PDB Statistics: Overall Growth of Released Structures Per Year |url=https://www.rcsb.org/stats/growth/growth-released-structures |website=www.rcsb.org |access-date=12 January 2023}}

{{main|Protein Data Bank (file format)}}

The file format initially used by the PDB was called the PDB file format. The original format was restricted by the width of computer punch cards to 80 characters per line. Around 1996, the "macromolecular Crystallographic Information file" format, mmCIF, which is an extension of the CIF format was phased in. mmCIF became the standard format for the PDB archive in 2014.{{cite web|url=https://www.wwpdb.org/documentation/file-formats-and-the-pdb |title=wwPDB: File Formats and the PDB |website=wwpdb.org |access-date=April 1, 2020}} In 2019, the wwPDB announced that depositions for crystallographic methods would only be accepted in mmCIF format.{{cite web|url=https://www.wwpdb.org/news/news?year=2019#5d17c1ceea7d0653b99c87e2|title=wwPDB: 2019 News|last=wwPDB.org|website=wwpdb.org}}

An XML version of PDB, called PDBML, was described in 2005.{{cite journal |date=April 2005 | title = PDBML: the representation of archival macromolecular structure data in XML | journal = Bioinformatics | volume = 21 | issue = 7 | pages = 988–992 | doi = 10.1093/bioinformatics/bti082 | pmid = 15509603 |vauthors=Westbrook J, Ito N, Nakamura H, Henrick K, Berman HM | doi-access = free }}

The structure files can be downloaded in any of these three formats, though an increasing number of structures do not fit the legacy PDB format. Individual files are easily downloaded into graphics packages from Internet URLs:

• For PDB format files, use, e.g., http://www.pdb.org/pdb/files/4hhb.pdb.gz or http://pdbe.org/download/4hhb
• For PDBML (XML) files, use, e.g., http://www.pdb.org/pdb/files/4hhb.xml.gz or http://pdbe.org/pdbml/4hhb

The "4hhb" is the PDB identifier. Each structure published in PDB receives a four-character alphanumeric identifier, its PDB ID. (This is not a unique identifier for biomolecules, because several structures for the same molecule—in different environments or conformations—may be contained in PDB with different PDB IDs.)

The structure files may be viewed using one of several free and open source computer programs, including Jmol, Pymol, VMD, Molstar and Rasmol. Other non-free, shareware programs include ICM-Browser,{{cite web |url=http://www.molsoft.com/icm_browser.html |publisher=Molsoft L.L.C. |title=ICM-Browser |access-date=2013-04-06}} MDL Chime, UCSF Chimera, Swiss-PDB Viewer,{{cite web |publisher=Swiss Institute of Bioinformatics |url=http://www.expasy.ch/spdbv/mainpage.html |title=Swiss PDB Viewer |access-date=2013-04-06}} StarBiochem{{cite web|url=http://web.mit.edu/star/biochem|title=STAR: Biochem - Home|website=web.mit.edu}} (a Java-based interactive molecular viewer with integrated search of protein databank), Sirius, and VisProt3DS{{cite web |url=http://www.molsystems.com/vp3ds.html |title=VisProt3DS |publisher=Molecular Systems Ltd |access-date=2013-04-06}} (a tool for Protein Visualization in 3D stereoscopic view in anaglyph and other modes), and Discovery Studio. The RCSB PDB website contains an extensive list of both free and commercial molecule visualization programs and web browser plugins.

• Crystallographic database
• Protein structure
• Protein structure prediction
• Protein structure database
• PDBREPORT lists all anomalies (also errors) in PDB structures
• PDBsum—extracts data from other databases about PDB structures
• Proteopedia—a collaborative 3D encyclopedia of proteins and other molecules

{{reflist|2}}

{{Wikidata property|P638}}

• [http://www.wwpdb.org/ The Worldwide Protein Data Bank (wwPDB)]—parent site to regional hosts (below)
• [http://www.rcsb.org RCSB Protein Data Bank] (US)
• [http://www.pdbe.org/ PDBe] (Europe)
• [http://www.pdbj.org/ PDBj] (Japan)
• [http://www.bmrb.wisc.edu/ BMRB, Biological Magnetic Resonance Data Bank] (US)
• [http://www.wwpdb.org/docs.html wwPDB Documentation]—documentation on both the PDB and PDBML file formats
• [http://www.rcsb.org/pdb/static.do?p=education_discussion/Looking-at-Structures/intro.html Looking at Structures] {{Webarchive|url=https://web.archive.org/web/20110324191425/http://www.rcsb.org/pdb/static.do?p=education_discussion%2FLooking-at-Structures%2Fintro.html |date=2011-03-24 }}—The RCSB's introduction to crystallography
• [http://www.ebi.ac.uk/thornton-srv/databases/pdbsum/ PDBsum Home Page]—Extracts data from other databases about PDB structures.
• [http://ndbserver.rutgers.edu/index.html Nucleic Acid Database, NDB]—a PDB mirror especially for searching for nucleic acids
• [https://web.archive.org/web/20140202193642/http://www.openhelix.com/pdb Introductory PDB tutorial sponsored by PDB]
• [http://www.ebi.ac.uk/training/online/course/pdbe-quick-tour PDBe: Quick Tour on EBI Train OnLine]

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Category:Protein databases

Category:Crystallographic databases

Category:Protein structure

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Category:Bioinformatics

Category:Computational biology