(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TM1
File name: alatis_output_compound.sdf
|
Formula: C16H15N8O13P1 Compound mass: 558.309299999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C5H6N1O4
Fragment probability: 1.00
Fragment mass: 144.1052
Fragment main chain atoms: [11, 7, 35, 15, 12]
Fragment all atoms: [11, 47, 36, 7, 46, 3, 41, 42, 34, 35, 15, 49, 21, 12, 48, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TM1 | 3AR8 3W5A 3AR9 3W5B 3AR5 |
| 128 | 3AR7 5SVQ 2GVD 5XW6 5A3S 2PMK 1I5D 5NCQ |
| 12D | 3AR6 3B5J |
| DL5 | 5A3Q 5A3R |
| RIA | 3JAQ 6FYY 1YFG 6FYX 6GSM |
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.