(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PQN
File name: alatis_output_compound.sdf
|
Formula: C31H46O2 Compound mass: 450.6939 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.06
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [5, 25]
Fragment all atoms: [5, 46, 47, 48, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PQN | 6IJO 4RKU 6NWA 4Y28 5ZF0 6JEO 2WSE 2WSF 6PGK 6JO6 6HQB 2PPS 3PCQ 3LW5 1JB0 6IJJ 4XK8 6PFY 6K61 5OY0 1QZV 2WSC 5ZGB 4L6V 6IGZ 5ZJI 5L8R 4KT0 2O01 4FE1 6FOS 5ZGH 1C51 6JO5 |
| MQ7 | 1L0V 2WJN 5O4C 4CAS 5M7J 1PRC 2VPW 2B76 4KX6 2WJM 5O64 2X5U 5PRC 5NJ4 5XMJ 6PRC 2JBL 2X5V 3PRC 5M7L 5M7K 4AC5 2PRC 1R2C 7PRC |
| MQE | 5YQ7 |
| MQ8 | 5Y5S 4V8K 5B5M 3WMO 1EYS 3WMN 5B5N 3WMM |
| 7MQ |
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.