(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3S4
File name: alatis_output_compound.sdf
|
Formula: C6H13O7P1 Compound mass: 228.1365000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.79
- Compound probability: 0.71
List of identified carbohydrate fragments:
-
C6H11O4
Fragment probability: 0.79
Fragment mass: 131.1493
Fragment main chain atoms: [3, 2, 6, 4, 5]
Fragment all atoms: [3, 20, 21, 7, 24, 2, 18, 19, 6, 1, 15, 16, 17, 13, 4, 22, 23, 5, 8, 9, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3S4 | 4RKZ |
| 3PB | 3FG8 |
| PMV | 2PG9 6N0X 6MDF 3GON |
| 48X | 4Y7F |
| CAP | 3ZXW 3A12 5HJY 1UPP 2V68 1RBL 3KDO 1RBO 1UZH 1GK8 5N9Z 5MZ2 4RUB 3KDN 5KOZ 1UZD 1IR2 5NV3 2V63 5MAC 5HAT 5HAN 5C2G 5HK4 1UPM 3WQP 1IR1 5HQM 2VDH 2VDI 2V69 5HAO 5OYA 5HJX 4LF1 1RLC 5IU0 2V67 1UW9 1UWA 3A13 8RUC 2V6A 6FTL 5HQL 1WDD 1BWV |
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.