(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MPG
File name: alatis_output_compound.sdf
|
Formula: C21H40O4 Compound mass: 356.53830000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.91
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C6H11O4
Fragment probability: 0.79
Fragment mass: 133.12220000000002
Fragment main chain atoms: [18, 25, 21, 20, 19]
Fragment all atoms: [18, 59, 60, 17, 57, 58, 16, 55, 56, 25, 21, 24, 20, 63, 23, 65, 19, 61, 62, 22, 64]
-
C6H10O3
Fragment probability: 0.67
Fragment mass: 86.08900000000001
Fragment main chain atoms: [18, 25, 21]
Fragment all atoms: [18, 59, 60, 17, 57, 58, 16, 55, 56, 25, 21, 20, 63, 19, 61, 62, 23, 65, 24]
-
C3H5O4
Fragment probability: 0.91
Fragment mass: 105.0692
Fragment main chain atoms: [19, 20, 21]
Fragment all atoms: [19, 61, 62, 22, 64, 20, 63, 23, 65, 21, 24, 25]
-
C6H10
Fragment probability: 0.42
Fragment mass: 54.090199999999996
Fragment main chain atoms: [9, 10]
Fragment all atoms: [9, 43, 8, 41, 42, 7, 39, 40, 10, 44, 11, 45, 46, 12, 47, 48]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MPG | 1E12 5EZM 4O6M 5F15 4RYO 2GUF 4CAS 5L7I 5M7L 5V7P 4O6N 4DKL 4XXJ 5EDL 4RYN 4Q7C 4RYR 5M7K 4RWB 4YMK 4XTN 4WAV 5M7J 4QI1 4N7W 4RYQ 2WJN 2WJM 4QID |
| 79N | 4UXZ 4UYO |
| A6L | 6A94 |
| 78N | 4AZL 5OXO 5OXN 5OXK 5OXL 5OXM 4B61 4D2D 4D2B 5OXP 4D2E 3ZE3 6EIA 5DWK 4UVM 4BRB 5OXQ 6GHJ 4D2C 4AFK 4XNL 4US4 |
| 7E8 | 5BZ3 2YEV |
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.