(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: UPN
File name: alatis_output_compound.sdf
|
Formula: C20H29N3O19P2 Compound mass: 677.3993999999983 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.68
List of identified carbohydrate fragments:
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C8H13N1O6
Fragment probability: 1.00
Fragment mass: 219.19140000000004
Fragment main chain atoms: [12, 19, 40, 9, 14, 16, 8, 65, 2, 21, 25, 28, 60, 69]
Fragment all atoms: [12, 58, 19, 64, 41, 40, 9, 56, 5, 52, 53, 24, 67, 14, 16, 62, 38, 8, 65, 2, 47, 48, 49, 21, 25, 28, 60, 69]
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [39, 17, 15, 13, 10]
Fragment all atoms: [39, 17, 63, 23, 15, 61, 29, 70, 13, 59, 27, 68, 10, 57, 6, 54, 55, 37]
-
C3H3O3
Fragment probability: 0.95
Fragment mass: 116.07199999999999
Fragment main chain atoms: [1, 7, 38]
Fragment all atoms: [1, 45, 46, 7, 18, 30, 31, 71, 38]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| EPU | 1RYW 2GQU 6CN1 2MBR 3ISS 1P31 5BQ2 5WI5 1UXY 2YVW 3SWQ 6Q11 |
| UPN | 3SWI |
| UPM | |
| EPZ | 3SU9 3SWD 6EPH 6DNT 6Q03 3SWG 3SWE 6Q0A |
| EEB | 1MBB |
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.