{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,15]],"date-time":"2026-02-15T21:31:53Z","timestamp":1771191113160,"version":"3.50.1"},"reference-count":16,"publisher":"Oxford University Press (OUP)","issue":"1","license":[{"start":{"date-parts":[[2021,7,14]],"date-time":"2021-07-14T00:00:00Z","timestamp":1626220800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/100006129","name":"FCT","doi-asserted-by":"publisher","award":["SFRH\/BD\/136226\/2018"],"award-info":[{"award-number":["SFRH\/BD\/136226\/2018"]}],"id":[{"id":"10.13039\/100006129","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006129","name":"FCT","doi-asserted-by":"publisher","award":["CEECIND\/02300\/2017"],"award-info":[{"award-number":["CEECIND\/02300\/2017"]}],"id":[{"id":"10.13039\/100006129","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006129","name":"FCT","doi-asserted-by":"publisher","award":["UIDB\/04046\/2020"],"award-info":[{"award-number":["UIDB\/04046\/2020"]}],"id":[{"id":"10.13039\/100006129","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006129","name":"FCT","doi-asserted-by":"publisher","award":["UIDP\/04046\/2020"],"award-info":[{"award-number":["UIDP\/04046\/2020"]}],"id":[{"id":"10.13039\/100006129","id-type":"DOI","asserted-by":"publisher"}]},{"name":"EGI infrastructure","award":["IN2P3-IRES"],"award-info":[{"award-number":["IN2P3-IRES"]}]},{"name":"EGI infrastructure","award":["NCG-INGRID-PT"],"award-info":[{"award-number":["NCG-INGRID-PT"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2021,12,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Summary<\/jats:title>\n                  <jats:p>pKa values of ionizable residues and isoelectric points of proteins provide valuable local and global insights about their structure and function. These properties can be estimated with reasonably good accuracy using Poisson\u2013Boltzmann and Monte Carlo calculations at a considerable computational cost (from some minutes to several hours). pKPDB is a database of over 12\u2009M theoretical pKa values calculated over 120k protein structures deposited in the Protein Data Bank. By providing precomputed pKa and pI values, users can retrieve results instantaneously for their protein(s) of interest while also saving countless hours and resources that would be spent on repeated calculations. Furthermore, there is an ever-growing imbalance between experimental pKa and pI values and the number of resolved structures. This database will complement the experimental and computational data already available and can also provide crucial information regarding buried residues that are under-represented in experimental measurements.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>Gzipped csv files containing p Ka and isoelectric point values can be downloaded from https:\/\/pypka.org\/pKPDB. To query a single PDB code please use the PypKa free server at https:\/\/pypka.org. The pKPDB source code can be found at https:\/\/github.com\/mms-fcul\/pKPDB.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btab518","type":"journal-article","created":{"date-parts":[[2021,7,8]],"date-time":"2021-07-08T11:15:02Z","timestamp":1625742902000},"page":"297-298","source":"Crossref","is-referenced-by-count":14,"title":["pKPDB: a protein data bank extension database of p<i>Ka<\/i> and pI theoretical values"],"prefix":"10.1093","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3563-6239","authenticated-orcid":false,"given":"Pedro B P S","family":"Reis","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, Faculty of Sciences, University of Lisbon, 1749-016 Lisboa, Portugal"},{"name":"Bayer AG, Research & Development, Pharmaceuticals. Machine Learning Research, 13353 Berlin, Germany"}]},{"given":"Djork-Arn\u00e9","family":"Clevert","sequence":"additional","affiliation":[{"name":"Bayer AG, Research & Development, Pharmaceuticals. 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