(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: OLN
File name: alatis_output_compound.sdf
|
Formula: C8H15N3O4 Compound mass: 217.22180000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 0.58
Fragment mass: 130.1216
Fragment main chain atoms: [7, 6, 11, 5, 1]
Fragment all atoms: [7, 13, 14, 30, 6, 25, 3, 21, 22, 2, 19, 20, 11, 5, 12, 1, 16, 17, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| OLN | 3KZK |
| AAG | 4FXA 5JGI 1DRY |
| AOR | 3KZN |
| CIR | 5MU0 2W65 5OCK 1J1Z 3ZP4 5UHR 5OCY 3ZOP 1J21 6BIL 3B3I 5JLZ 6ATZ 4JQO 6ATI 3DTX 5IV2 4MD0 2NZ2 1KP3 2C6Z 4MD4 6BIJ 3HCV 6EQV 3ZP7 5MUB 4MDI 1KOD 3B6S 1OL1 4MD5 2JAI 6BIN 4MCY 6BIZ 5IVZ 1K97 6BIV 1H70 6BIR 3OE0 1LXY 3FT2 5OCX 6BIX 4GVY 4MCZ 1QR3 5NIG |
| NLQ | 6ADD 1XPY 2GGH |
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.