(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2ID
File name: alatis_output_compound.sdf
|
Formula: C13H18I1N5O8P2 Compound mass: 561.162099999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.34
List of identified carbohydrate fragments:
-
C7H9N1O2
Fragment probability: 1.00
Fragment mass: 137.1786
Fragment main chain atoms: [6, 13, 8, 2, 7]
Fragment all atoms: [6, 40, 3, 35, 36, 13, 4, 37, 38, 26, 8, 42, 27, 2, 33, 34, 7, 41, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2ID | 4XNW |
| 2AR | 1EXL 1FYI |
| 0OH | 4GC6 4EBC |
| 0OJ | 4GC7 4EBD |
| 6MA | 5YIV 1DA3 4ESJ 1UAB 2KAL 1J3E 2IBT 1OQ2 1LRR 1G38 2JG3 3FMT 2NP7 5YIW 2IBS 2IH5 2IH4 4NIG 5W4U 2NP6 5ZMD 4NIH 4DNB 3H8R 5W51 4KYW 4NII 2AOR 2IH2 4NID |
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.