(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KAI
File name: alatis_output_compound.sdf
|
Formula: C10H15N1O4 Compound mass: 213.22980000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.20
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [2, 5]
Fragment all atoms: [2, 18, 19, 20, 5]
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C2H2
Fragment probability: 0.25
Fragment mass: 54.090199999999996
Fragment main chain atoms: [1, 5]
Fragment all atoms: [1, 16, 17, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KAI | 2XXY 3C32 4U5E 3EN3 4F31 3U92 4U1O 4U5B 1LBB 4U2Q 5MFW 4U5D 3T9H 4U1X 5MFQ 3C34 3C36 4F39 4E0W 3KFM 1TT1 3C31 3C33 4BDO 4U1W 3C35 4BDM 1FW0 2XXT 1XHY 5MFV 4BDR 4E0X 4U5F 4U1Z 2XXV 1FTK 1GR2 4F22 4F3G 2ANJ 1P1N 5IKB |
| DOQ | 1YAE 2PBW |
| SHR | 1E5Q 3UH1 |
| Q42 | |
| XBG |
Citation:
- Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y
Disclaimer:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.