(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DSE
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O3 Compound mass: 119.11880000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.84
- Compound probability: 0.88
List of identified carbohydrate fragments:
-
C3H5N1O3
Fragment probability: 0.84
Fragment mass: 104.08439999999999
Fragment main chain atoms: [2, 3, 4]
Fragment all atoms: [2, 12, 13, 6, 16, 3, 14, 5, 4, 7, 8, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DSE | 5CGO 1T7D 3S04 3IIQ 1CWH |
| SNM | 6GL5 6F7X 6F7W 6F7Y |
| 5JP | 6DUB 5E2A |
| 3WS | |
| MAA | 3MT6 4P4Y 5DKP 5O4Y 5US3 5HPP 4P4V 1D5X 5LRJ 2WRX 1PYW 5LRK 3KTI 4WC8 5LRG 3AH8 4WVS 1A7Z 4WVT 4X0S 4I5N 4I5L 2WS0 4WVU 3UW5 4CY7 1CWI 2BDX 3UW4 4DZG 4CXN 2VSL |
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.