ProtChemSI: a network of protein-chemical structural interactions
Open accessAbstract
Progress in structure determination methods means that the set of experimentally determined 3D structures of proteins in complex with small molecules is growing exponentially. ProtChemSI exploits and extends this useful set of structures by both collecting and annotating the existing data as well as providing models of potential complexes inferred by protein or chemical structure similarity. The database currently includes 7704 proteins from 1803 organisms, 11,324 chemical compounds and 202, 289 complexes including 178,974 predicted. It is publicly available at http://pcidb.russelllab.org.
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The polycyclic ring interacts with the hydrophobic residues including Ala 350, Leu 387, Leu 384, Leu 525, Leu 391, Met 388 and Leu 346.
“The polycyclic ring interacts with the hydrophobic residues including Ala 350, Leu 387, Leu 384, Leu 525, Leu 391, Met 388 and Leu 346 49 .”
From Graph Convolutional Neural Networks for Predicting Drug-Target Interactions (2019) · cites this paper as [49]
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Graph Convolutional Neural Networks for Predicting Drug-Target Interactions
Torng, W., & Altman, R. B. (2019) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.9b00628 · Cited by 371 · see citing works
- Authors
- Kalinina, O. V., Wichmann, O., Apic, G., & Russell, R. B.
- Affiliations
- Heidelberg University (DE)
- Corresponding author
- Russell, R. B.
- Venue
- Nucleic Acids Research
- Publisher
- Oxford University Press (OUP)
- Published
- 2011-11-21
- Volume
- 40
- Issue
- D1
- Pages
- D549-D553
- ISSN
- 0305-1048 (ISSN-L)
- 1362-4962
- PMC
- PMC3245083
- OpenAlex
- W2141800650
- Cited by
- 14
- References
- 12
- Citations by year
- 2024: 2 · 2019: 1 · 2017: 1 · 2016: 1 · 2015: 4 · 2014: 1 · 2013: 2 · 2012: 2
- FWCI
- 1.51
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- Locations
- Nucleic Acids Research (publishedVersion, cc-by-nc)
- PubMed Central (publishedVersion, cc-by-nc)
- PubMed (publishedVersion)
- HighWire Press Open Archive (submittedVersion)
- Funders
- Deutsche Forschungsgemeinschaft
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Physical Sciences › Materials Science › Materials Chemistry › Enzyme Structure and Function
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Keywords
- protein-ligand complex, protein structure database, structural similarity, chemical compounds
- MeSH terms
- Binding Sites, Ligands, Protein Conformation, User-Computer Interface, Databases, Protein
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