(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CA7
File name: alatis_output_compound.sdf
|
Formula: C25H46O11 Compound mass: 522.6242999999993 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [21, 19, 18, 16, 34, 25, 31, 71, 81, 29, 69, 79, 68, 28, 78]
Fragment all atoms: [21, 19, 18, 16, 66, 13, 61, 62, 26, 76, 34, 25, 75, 36, 31, 71, 81, 29, 69, 79, 68, 28, 78]
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [22, 20, 23, 17, 35, 24, 72, 32, 82, 70, 30, 80]
Fragment all atoms: [22, 20, 23, 73, 36, 17, 67, 14, 63, 64, 27, 77, 35, 24, 74, 33, 72, 32, 82, 70, 30, 80]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CA7 | 3RKO |
| 3CM | 4FTW 3OD2 2HZA |
| CM5 | 3MVR 4AIN 5E58 4RRT 3G5N 5UDA 5WBG 5KKE 4RQL 2BDM 5UFG 3KW4 4H1N 5IUZ 3QU8 3QOA 6CXH 5UEC 5EM4 4LLH 3TMZ 3K9Y 4C7R 4JLT 3UAS 3R1B 4I91 4ZV8 5UAP 4C9H 6BWW 3IBD 2WSW |
| MA5 | 2AZN 3KCU |
| MA4 | 4JPM 3MXS 3OPR 3V50 4MBH 5EE8 1RCJ 2H0T 4GD8 4FH2 1N9B 2A3U 2H0Y 2H10 4FCF 2ZD8 3OPL 4GDB 4FD8 3V5M 6MJP 3D4F 2H5S 4FH4 1Q2P 3MXR 3OPP 4MBF 3MKE 4ZAM 3OPH 1VM1 4GD6 4R3B 2A49 1TDG 4MBK 1SHV 1TDL 3MKF 1ONG |
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.