(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HNI
File name: alatis_output_compound.sdf
|
Formula: C34H32N4Ni1O4 Compound mass: 619.3343999999981 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.09
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 7]
Fragment all atoms: [1, 43, 44, 7, 59]
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C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [2, 8]
Fragment all atoms: [2, 45, 46, 8, 60]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HNI | 1FN3 5X2T 4N7O 5X2S 5X2R 1J41 1J3Z 4N7P 1J3Y 5X2U 1NIH 1J40 |
| PP9 | 2HRE 2QD1 5DUO 6G71 5E9Z 4KLA 2QD5 1Z53 1HRS 4UC1 2Y4E |
| DE9 | 4XKB |
| UP3 | 3D8N |
| HEG | 1QSH 1QSI |
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.