(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HPD
File name: alatis_output_compound.sdf
|
Formula: C5H13O7P1 Compound mass: 216.12580000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.69
List of identified carbohydrate fragments:
-
C5H11O4
Fragment probability: 0.85
Fragment mass: 135.138
Fragment main chain atoms: [2, 1, 4, 5, 3]
Fragment all atoms: [2, 16, 17, 6, 22, 1, 14, 15, 4, 20, 7, 23, 5, 21, 8, 24, 3, 18, 19, 12]
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C3H7O2
Fragment probability: 0.75
Fragment mass: 88.1048
Fragment main chain atoms: [2, 1, 4]
Fragment all atoms: [2, 16, 17, 6, 22, 1, 14, 15, 4, 20, 7, 23]
-
C5H10O3
Fragment probability: 0.80
Fragment mass: 87.0969
Fragment main chain atoms: [3, 5, 4]
Fragment all atoms: [3, 18, 19, 12, 5, 21, 8, 24, 4, 20, 1, 14, 15, 2, 16, 17, 7, 23]
-
C2H4O2
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [3, 5]
Fragment all atoms: [3, 18, 19, 12, 5, 21, 8, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HPD | 1UB3 1JCL 1RRS 1JCJ 1L1T 1VRL 1L2C 1L2D |
| DX5 | 2FLI 4KXW 4KXV |
| A5P | 2A2I 3UND 2NWS 2CXP 1FWW 3UPB 1LRQ 1FXQ 2NX3 2EF9 5UQI 2NXG 1FY6 3TMQ 1UJ6 1T8X |
| LXP | 1Q6Q |
| OR5 |
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.