(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NTP
File name: alatis_output_compound.sdf
|
Formula: C36H60O55S9 Compound mass: 1661.4112000000036 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.58
List of identified carbohydrate fragments:
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C6H7O6
Fragment probability: 1.00
Fragment mass: 175.11590000000004
Fragment main chain atoms: [10, 78, 34, 26, 16, 13]
Fragment all atoms: [10, 125, 7, 119, 120, 74, 78, 34, 147, 82, 26, 141, 88, 16, 131, 69, 13, 128, 68]
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C6H7O6
Fragment probability: 1.00
Fragment mass: 175.11590000000004
Fragment main chain atoms: [12, 79, 35, 29, 22, 15]
Fragment all atoms: [12, 127, 9, 123, 124, 76, 79, 35, 148, 83, 29, 144, 91, 22, 137, 87, 15, 130, 80]
-
C6H7O6
Fragment probability: 1.00
Fragment mass: 175.11590000000004
Fragment main chain atoms: [11, 77, 32, 28, 21, 14]
Fragment all atoms: [11, 126, 8, 121, 122, 75, 77, 32, 145, 73, 28, 143, 90, 21, 136, 86, 14, 129, 81]
-
C6H6O7
Fragment probability: 1.00
Fragment mass: 190.1074
Fragment main chain atoms: [18, 27, 36, 85, 24, 20]
Fragment all atoms: [18, 133, 71, 27, 142, 89, 36, 149, 81, 85, 24, 139, 31, 39, 40, 151, 20, 135, 83]
-
C6H6O7
Fragment probability: 1.00
Fragment mass: 190.1074
Fragment main chain atoms: [17, 25, 33, 84, 23, 19]
Fragment all atoms: [17, 132, 70, 25, 140, 72, 33, 146, 80, 84, 23, 138, 30, 37, 38, 150, 19, 134, 82]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NTP | 1NQ9 1E03 6F4V 3KCG 1AZX |
| IDY | 4OEF 4OEG 3UD7 4OEE 3UD9 3UD8 3UDA |
| 2SI | |
| IDS | 3IRK 1RID 3IRL 5UE5 2LVZ 3IRJ 6E2X 3OJV 1QQP 3OFL 4C4N 5W1X 4RDA 1HPN 3IRI 3OAE 3INA 5UE2 3QMK 5W1O 1GMO 1AXM 3UAN 2ERM 3B9F 1T8U 4PXQ 6E30 4DY0 4AK2 1E0O 1XT3 1GMN 1G5N 6E34 6E2Z 6R0X 1XMN 6E32 5BUO 3MKP 1ZBA 3DY0 5D65 1BFB 2HYU 5T05 2AXM 2HYV 5T0A 1BFC 6E39 5DNF 1FQ9 2VRA |
| IDU | 2BRS 2WNU 1FQ9 |
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.