(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 1ZN
File name: alatis_output_compound.sdf
|
Formula: C20H29N1O3 Compound mass: 331.44800000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C5H7N1O2
Fragment probability: 0.50
Fragment mass: 102.1115
Fragment main chain atoms: [20, 16, 3]
Fragment all atoms: [20, 22, 23, 53, 16, 48, 18, 49, 11, 43, 21, 3, 31, 32, 33]
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 14]
Fragment all atoms: [1, 25, 26, 27, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1ZN | 1EVA 6OBQ 1EVC 6OBU 3DW8 3FGA 3E7A 2BDX 6OBR 1LCM 1FJM 4I5L 4I5N 2NPP 2IAE 2BCD 5JPF 2NYM 2NYL 6DNO 3EGH 2IE3 1EVB 1EVD |
| MFD | 1AY3 |
| AKX | 5B5B |
| ADD | |
| JY | 1J7E |
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.