(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HMA
File name: alatis_output_compound.sdf
|
Formula: C3H8N2O2 Compound mass: 104.10750000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.86
List of identified carbohydrate fragments:
-
C3H4N2O1
Fragment probability: 0.38
Fragment mass: 72.0856
Fragment main chain atoms: [1, 2, 3]
Fragment all atoms: [1, 8, 9, 10, 2, 11, 4, 3, 6, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HMA | |
| HAV | 1EUB 1BM6 |
| LNO | 4TLN |
| 66N | 6FCS 5HTC 5HTB |
| HAE | 4H9M 1OS2 3DPF 1UTZ 1E9Y 2OZR 3KEC 3LKA 2OW9 5N5J 4A7B 5N5K 3LIL 1Y93 1AM6 3BA0 2HU6 1FWE 1UTT 3LJG 4UBP 3LIK |
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.