(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3PC
File name: alatis_output_compound.sdf
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Formula: C21H42N1O7P1 Compound mass: 451.5328 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.65
- Compound probability: 0.63
List of identified carbohydrate fragments:
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C6H11N1O3
Fragment probability: 0.65
Fragment mass: 208.12860000000003
Fragment main chain atoms: [16, 28, 30, 17, 14, 19, 18]
Fragment all atoms: [16, 66, 67, 15, 64, 65, 22, 28, 30, 17, 68, 69, 14, 62, 63, 19, 72, 29, 18, 70, 71, 27]
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C4H6O2
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [18, 27, 20]
Fragment all atoms: [18, 70, 71, 27, 20, 12, 58, 59, 10, 54, 55, 23]
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C7H11O3
Fragment probability: 0.61
Fragment mass: 99.10759999999999
Fragment main chain atoms: [18, 19, 29, 21]
Fragment all atoms: [18, 70, 71, 27, 19, 72, 14, 62, 63, 17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 24]
-
C10H15O4
Fragment probability: 0.57
Fragment mass: 125.1448
Fragment main chain atoms: [20, 27, 18, 19, 29, 21]
Fragment all atoms: [20, 12, 58, 59, 10, 54, 55, 23, 27, 18, 70, 71, 19, 72, 14, 62, 63, 17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3PC | 1P6D |
| 6O8 | 5IRZ 5IRX |
| HXG | 4TSQ 6IEJ 4TSP 4TSO |
| PLD | 1LSH |
| PC1 | 6GYO 4AW6 1QLE 2ZBD 3WGU 6QBX 4F8H 4IN7 4IN5 6GYN 1EWF 5GJV 4IRE 6A91 5A63 1OKC 4XDL 6QTI 6G2J 5LNK 5IA9 5IUX 3EAM 6RV2 6IDF 6JPA 6RV4 6QC7 6QC4 3AYN 3AYM 6R7X 4N7K 3WGV 1M3X 6S59 6QC6 1BP1 6JPB 4XDJ 4XDK 4M4D 6JP5 4BW5 6IYC 2J8C 6Q9B 3B8E 6QC8 6RV3 5SYT 6QC2 4WW3 3AR2 6QA9 1P84 6QC5 4N7L 5I9K 6QC3 2Z73 4IN6 |
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.