(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DD6
File name: alatis_output_compound.sdf
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Formula: C40H54O3 Compound mass: 582.8527999999969 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.49
List of identified carbohydrate fragments:
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C11H17O2
Fragment probability: 1.00
Fragment mass: 152.2328
Fragment main chain atoms: [39, 28, 35, 27, 38, 40]
Fragment all atoms: [39, 10, 71, 72, 73, 43, 28, 92, 93, 35, 95, 42, 97, 27, 90, 91, 38, 8, 9, 65, 66, 67, 68, 69, 70, 40, 24, 85, 23, 84]
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C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 29]
Fragment all atoms: [1, 44, 45, 46, 29]
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 30]
Fragment all atoms: [2, 47, 48, 49, 30]
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C2H3
Fragment probability: 0.38
Fragment mass: 52.0744
Fragment main chain atoms: [3, 31]
Fragment all atoms: [3, 50, 51, 52, 31]
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [4, 32]
Fragment all atoms: [4, 53, 54, 55, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DD6 | 6JLU 6A2W |
| XAT | 6IGZ 4XK8 3JCU 6KAC 5XNM 6KAF 1RWT 5XNL 5XNO 6IJO 6IJJ 2BHW 6KAD 5XNN 5L8R 5ZJI 3PL9 |
| NEX | 6IJJ 6KAD 1RWT 6KAF 5XNM 5XNL 5ZJI 6KAC 3JCU 3PL9 5XNO 5XNN 4LCZ 6IJO 2BHW 4RKU |
| CA9 | 3AUQ 3AUR |
| LO3 | 3M6G |
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.