(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: M2T
File name: alatis_output_compound.sdf
|
Formula: C12H19N5O3S1 Compound mass: 313.3752000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.43
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [8, 9, 12, 20, 6]
Fragment all atoms: [8, 33, 18, 38, 9, 34, 19, 39, 12, 35, 17, 20, 6, 32, 3, 28, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| M2T | 3IWD 3H0V |
| MTA | 4P54 5B7P 5WT3 6J26 4G41 3C6K 4U0O 6J27 2A8Y 6J1O 5XNC 4X3L 5HJM 5F76 4CXM 6BQ5 4BNO 4CNF 3T94 6J28 4BMZ 3C6M 3B7P 5W8D 3ANX 1CG6 3V7U 6BXK 2IPX 5W8C 3KPD 6Q2E 4BP1 2O05 2E5W 5CO4 6HY1 3FUX 5FA5 3A26 4UOE 6QMM 1EG2 3KPC 2O07 6BXM 2HTE 3FUW 3RIE 2YY8 1JDT 4F0R 4QAT 3P2H 3FPF 2O06 1Z5O 5H5D |
| 3DH | 3DHY |
| A7D | 3IOE |
| 5S7 | 5EUB |
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.