(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DR2
File name: alatis_output_compound.sdf
|
Formula: C20H35N1O15 Compound mass: 529.4881999999989 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [8, 33, 18, 9, 12, 16, 6, 62, 2, 24, 21, 31, 59, 71, 53, 27, 67]
Fragment all atoms: [8, 49, 4, 45, 46, 23, 64, 33, 18, 9, 50, 12, 16, 57, 35, 6, 62, 2, 40, 41, 42, 24, 21, 31, 59, 71, 53, 27, 67]
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [14, 11, 7, 34, 20, 17, 29, 55, 69, 26, 52, 66]
Fragment all atoms: [14, 11, 7, 48, 3, 43, 44, 22, 63, 34, 20, 61, 35, 17, 58, 36, 29, 55, 69, 26, 52, 66]
-
C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [10, 13, 15, 19, 32, 5, 25, 51, 65, 28, 54, 68, 30, 56, 70]
Fragment all atoms: [10, 13, 15, 19, 60, 36, 32, 5, 47, 1, 37, 38, 39, 25, 51, 65, 28, 54, 68, 30, 56, 70]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NLC | 2VS3 2YY1 2VS4 4Q26 3EHN 1W3F 1ZJ1 1W3G 1ZI3 |
| M5G | 3CZN |
| DR2 | 5UFC 1ZJ3 1ZI4 3E6J |
| 3ZW | 4XAD |
| CTO | 1BB5 5NJQ 5NJR 2R0H 5I1T 5XSX 2AH9 4OUI 3QV4 3NSN 2H5Z |
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.