(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: FK5
File name: alatis_output_compound.sdf
|
Formula: C44H69N1O12 Compound mass: 804.0153999999966 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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C10H12O5
Fragment probability: 1.00
Fragment mass: 169.1543
Fragment main chain atoms: [28, 22, 38, 40, 57, 44]
Fragment all atoms: [28, 112, 5, 69, 70, 71, 22, 105, 106, 38, 121, 55, 40, 123, 37, 120, 20, 102, 103, 54, 57, 44, 41, 42, 49, 52, 126]
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C8H11O1
Fragment probability: 0.41
Fragment mass: 126.10979999999998
Fragment main chain atoms: [27, 39, 56]
Fragment all atoms: [27, 4, 21, 66, 67, 68, 104, 30, 114, 39, 122, 29, 113, 6, 34, 72, 73, 74, 118, 56]
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C2H3
Fragment probability: 0.38
Fragment mass: 69.0817
Fragment main chain atoms: [4, 27]
Fragment all atoms: [4, 66, 67, 68, 27]
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C4H6
Fragment probability: 0.38
Fragment mass: 41.0716
Fragment main chain atoms: [1, 10]
Fragment all atoms: [1, 58, 59, 10, 84, 13, 89, 90, 31, 115]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| FK5 | 4NNR 1BKF 5HW8 6MKE 4ODO 3UF8 6TZ6 3IHZ 6TZ7 5B8I 4DZ3 4ODR 2VN1 4DZ2 1FKJ 3UQB 5D75 1Q6I 5HWC 3VAW 2FKE 6TZ8 4LAX 6J2M 3O5R 5HUA 3UQA 1YAT 1TCO 1FKF |
| 818 | 1FKD |
| FKA | 1A7X |
| 858 | 1QPF |
| MR8 | 4DH0 |
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.