(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 0AD
File name: alatis_output_compound.sdf
|
Formula: C13H20N5O7P1 Compound mass: 389.30019999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [4, 7, 8, 25, 9]
Fragment all atoms: [4, 34, 35, 7, 39, 19, 44, 8, 40, 5, 36, 37, 24, 25, 9, 41, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0AD | 2KV6 |
| 2EG | 2HMD 3EPG 3EPI 2HMR |
| KAG | 2HLI 4JV0 4JUZ |
| MRG | 1T05 1N6Q 5TXL 3KLG 5TXN 5J2N 5TXO 3KLE 3KLF 3V4I 5J2Q 3V6D 5TXM 3V81 3JSM 1T03 5J2P 5TXP 3JYT 4R5P 3KLH 1N5Y 5J2M |
| O2G | 2W9C 2W9A 2W9B |
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.