(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 99C
File name: alatis_output_compound.sdf
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Formula: C12H18O8P2 Compound mass: 352.2134000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.36
List of identified carbohydrate fragments:
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C6H8O2
Fragment probability: 0.50
Fragment mass: 100.1155
Fragment main chain atoms: [7, 6, 12, 9]
Fragment all atoms: [7, 31, 32, 19, 6, 30, 12, 8, 33, 34, 11, 9, 35, 36, 13, 37]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [7, 6]
Fragment all atoms: [7, 31, 32, 19, 6, 30]
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C3H3O1
Fragment probability: 0.42
Fragment mass: 83.1082
Fragment main chain atoms: [7, 6, 12]
Fragment all atoms: [7, 31, 32, 19, 6, 30, 12]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 70.0896
Fragment main chain atoms: [9, 12]
Fragment all atoms: [9, 35, 36, 13, 37, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 99C | 6J06 |
| H6P | 3SZL 3T0G 4S23 4K55 4S39 6J0K 3T0F 6J0G 3SZO 3SZU 5ZXK |
| GPP | 5GP0 3VC2 5B03 4F86 5XK8 1UBW 1H48 3KRP 2VG3 1W55 2VG0 1ZCW 6PGN 3ERN 3ZMC 5B00 4TQ3 3FBA 2E8X 3ELC 3EOR 1YQN 2AMT 1W57 1H47 3ESJ 3ZOU 4K7T 2GZL |
| 1NH | 1O1S |
| DMA | 3OYR 3Q1O 3P41 3PDE 1UBY 2ZRX 3B06 4GP2 5XK9 5YNT 6QLG 5YNU 4TQ4 3KEF 5XK7 2ZRZ 4GP1 3EPL 2ICK 3QQV 1YHL 3Q2Q |
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.