(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NGS
File name: alatis_output_compound.sdf
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Formula: C8H15N1O9S1 Compound mass: 301.27040000000017 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.79
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000005
Fragment main chain atoms: [7, 6, 4, 18, 8, 5, 3, 30, 1, 10, 9, 12, 28, 32, 11, 27, 31, 13, 29, 33]
Fragment all atoms: [7, 6, 4, 25, 2, 23, 24, 17, 18, 8, 5, 26, 3, 30, 1, 20, 21, 22, 10, 9, 12, 28, 32, 11, 27, 31, 13, 29, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NGS | 4UO7 3ZNL 4KRV 3ZNK 4CZ0 4N62 4A2M 4UNY 4UNZ 5BO9 4UO8 1KES |
| NG6 | 1HMW 3ANK 1OJN 5GX7 1OJP |
| NGY | 2ERM 5GWF 3UAN |
| 8EX | 5XS8 |
| ASG | 1DBO 1OFM 3C9E 4N8W 3H7D 1C4S 1RWF 1RWG 2C4S 4N79 4C4M 1HMW 5GX6 1HM2 1DQO 1RWH 1OFL 1HMU 1OJO |
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.