(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AI9
File name: alatis_output_compound.sdf
|
Formula: C9H15N4O9P1 Compound mass: 354.21000000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.43
List of identified carbohydrate fragments:
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C4H6N1O2
Fragment probability: 0.56
Fragment mass: 87.0771
Fragment main chain atoms: [1, 3, 14]
Fragment all atoms: [1, 24, 11, 3, 27, 6, 29, 4, 28, 16, 36, 14, 34]
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C5H9N1O4
Fragment probability: 0.77
Fragment mass: 130.12160000000003
Fragment main chain atoms: [2, 4, 6, 3]
Fragment all atoms: [2, 25, 26, 22, 4, 28, 15, 35, 6, 29, 16, 36, 3, 27, 1, 24, 11, 14, 34]
-
C3H6O3
Fragment probability: 1.00
Fragment mass: 103.09630000000001
Fragment main chain atoms: [2, 4, 6]
Fragment all atoms: [2, 25, 26, 22, 4, 28, 15, 35, 6, 29, 16, 36]
-
C5H9N1O3
Fragment probability: 0.68
Fragment mass: 83.08840000000001
Fragment main chain atoms: [3, 6]
Fragment all atoms: [3, 27, 1, 24, 11, 14, 34, 6, 29, 4, 28, 2, 25, 26, 15, 35, 16, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AI9 | 4G3M |
| AIF | 3EX8 |
| NPR | 1U68 |
| 7DG | 4LVW 1IL3 3INY |
| FNR | 2ZRY 2ISK 5QIB 3N19 2ISL 2ZRV 3VKJ 4UTK 6QLL 4ZAL 2ZRZ 4RJE 5CPN 4UTM 3B06 2YMV 3ZQU 4XP7 3U7R 5CPO 3B05 5CPL 5CPM 4HNB 2FZ5 5LNJ 5K9D 6QLH 4N02 5K0R 5K9C 5LGZ 4UTL 6QLI |
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.