(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CNH
File name: alatis_output_compound.sdf
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Formula: C4H7N1O1 Compound mass: 85.10420000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.83
List of identified carbohydrate fragments:
-
C4H7O1
Fragment probability: 0.56
Fragment mass: 68.09689999999999
Fragment main chain atoms: [1, 4, 3]
Fragment all atoms: [1, 7, 8, 9, 4, 2, 10, 11, 12, 6, 13, 3]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CNH | 1SC9 1SCQ 1E8D |
| ICN | 1YB7 |
| CNV | 4BC9 5NYC |
| TAN | 3X25 3A8M 3A8G 3WVE 3X24 3X20 3WVD 3X26 |
| TBU | 1DKW 1GAJ 5D6F 2WDC 3AFN 6ANJ 2WDE 2VEM 3UAL 5MS4 1KNF 4IVH 4KSG 2GMJ 7RSA 4H8F 1QZY 1KND 3UBW 2WDD 3EV3 6F6D 1JJU 6QEJ 4K4O 3N27 4IOB 1BN5 1PBY 2WDF 5D6E 1RFN 1WOL 4HXW 1Y6W 1KQ9 1KMY 5OY3 1HAN 3HEZ 1KQ0 4OWY 4YGQ 4DBP 1RUV 4MU8 2VEK 5X16 3L9I 4UU0 |
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.