(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 66E
File name: alatis_output_compound.sdf
|
Formula: C7H15N1O2 Compound mass: 145.1989000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C7H14N1O2
Fragment probability: 0.60
Fragment mass: 115.13010000000001
Fragment main chain atoms: [7, 6, 8, 4, 1]
Fragment all atoms: [7, 10, 9, 25, 6, 23, 5, 22, 3, 2, 17, 18, 19, 14, 15, 16, 8, 4, 20, 21, 1, 11, 12, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 66E | 5HSV |
| MVA | 1CSA 1CYB 2X2C 5AH2 6PTR 1UNM 3CYS 5N0Q 1L1V 2RMB 209D 4P4Z 1OVF 6DJ8 6E5K 1XVR 1CWF 3ODL 1QNH 4DGC 6E5J 2ESL 1C5F 2RMA 1M63 3GO3 4IPZ 4WQU 1QFI 5HSV 3PMP 185D 4NEC 1FJA 2OJU 2ADW 1UNJ 2D55 1A7Z 1CWI 6DJK 316D 4TOT 5N0X 4V9R 1XVK 1I3W 5YTY 2X7K 4P4W 6MJG 6DLY 1CWH 2RMC 5AH4 5A0E 1L5G 3ODI 1QNG 5F1T 1CWO 4NVW 5AGU 6DM6 1XVN 1VS2 5YTZ 173D 1IKF 6J0H 1MNV 1DSD 6PTH 2WFJ 4NVY 4YV9 1MF8 6PTV 5N4I 1CWJ 3BO7 4JJM 1CWA 6P81 5AGV 1PFE 1CWB 5N0N 1DSC 4V9S 4HIV 1MIK 1VTG 3EOV 6HMZ 1A7Y 1CWC 1CWL 1CYN 1CYA 4NVU 2Z6W 2POY 1XQ7 4NW0 1CWK 1CWM 1BCK 6GEW 4HY7 5N0R 5OUF |
| MV9 | 5F1W |
| 3K4 | 4R17 5LAI |
| GZJ | 6DN8 |
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.