(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HJY
File name: alatis_output_compound.sdf
|
Formula: C10H12I1N1O2 Compound mass: 305.1118000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.57
List of identified carbohydrate fragments:
-
C5H7N1O2
Fragment probability: 0.50
Fragment mass: 102.1115
Fragment main chain atoms: [10, 9, 12, 1]
Fragment all atoms: [10, 14, 13, 26, 9, 24, 6, 22, 23, 7, 12, 1, 15, 16, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HJY | 6E00 |
| IOY | 5F1W 1XBU |
| PHI | 4NW8 4P4X 3R3K 5F1T 4WC8 4P4Z 4DZL 5V65 5EOJ 5KIO 3R4H 1TF9 5E5T 4NTP 1ORW 4X0S 4P4W 4JIJ 5W0J 5V63 4P4V 4H8G 4DZN 5VF1 4P4Y 5HOW 5VTE 6NEP 1NLU 4DZM 1GA1 5HPP 5E5Y 6CG3 4H8F 4Q8D 3RA3 1GA4 6EQL 1CZI 5KIM 5V64 1T6H |
| 4SJ | |
| ZAE | 4DVF 6ANN 4FGX 6PSL 3UQR 3UQP 4DV9 |
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.