(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: M2S
File name: alatis_output_compound.sdf
|
Formula: C7H15N1O3S1 Compound mass: 193.2633000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C6H10N1O2
Fragment probability: 0.54
Fragment mass: 130.1645
Fragment main chain atoms: [6, 5, 7, 1]
Fragment all atoms: [6, 9, 10, 27, 5, 24, 8, 7, 2, 4, 16, 17, 18, 22, 23, 1, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SME | 1BA6 5MHF 4UU5 5FFS 2O7A 3H6S 3WDQ 5NUE 6AV9 4DUI 3KSG 3ZHO 2JUY 6AVB 2ATM 2OQE 6G1B 1GKF 3KO6 3RFB 3MMH 1GWF 1GM9 5FFT 1WMF 5AWP 5FFR 5AWQ 3O1F 2OOV 2XN2 4BA6 5YXG 4MN7 5D9E 5PA0 5WKC 3VB1 1GM7 6BDQ 5AWO 5JF0 3WDR |
| M2S | 2RQO |
| MHO | 2IUF 4LJD 5AOU 2IQF 5O84 5F12 1F4G 5PB1 4YQE 3SQG 5SX0 4WHS 2A9E 5PAB 1ST2 3F00 4XKY 3ZW1 4WUX 1UP2 3D94 9PTI 4XR4 4WHR 4WUW 2IDU 3M1X 5ZRS 1XJO 5ZRR 5AN7 2IDT 1EK0 2QDV 2QDW 4WHP 5ZRQ 1NLR 1SF5 3ZW0 1UP0 4LWM |
| OMT | 2ISA 2F1K 4E37 2CAG 4WVP 1EA0 2VDC 4Q22 1M85 2CAH 1H7K 4NZC 4LGX 1MQF 4PTM 1E93 1H6N 5O84 1NM0 |
| MSL | 2D3B 2J8R |
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.