(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SBY
File name: alatis_output_compound.sdf
|
Formula: C17H37N1O3S1 Compound mass: 335.5441000000002 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 86.1352
Fragment main chain atoms: [2, 18, 3]
Fragment all atoms: [2, 26, 27, 28, 18, 3, 29, 30, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3DP | 2FIM |
| ZWI | 6CJF 4IGH 6CJG |
| C15 | 3ZE8 6EQ9 6FW0 6FWC 2XFQ 2XFP 6EMH 2XFN 1X9P 1GZY 1X9T 2XCG 4NMC 1GZR 2VZ2 6FVZ 1H02 1GZZ |
| SBY | 2WPN 3ZE6 |
| CXS | 3M4F 2BJ0 6S8S 2HL6 3TW5 1N0X 6GAL 2QGQ 5K0B 3TFZ 6A0U 6EKJ 3L2H 3VIB 4MJF 5BMT 4ZXW 6IL3 3HJV 3NPD 3Q9F 6N91 2X1L 2FKA 5CCK 2DD9 3HVH 2IMD 2IMF 5DT7 2X1M 5JVK 4YJI 5CT2 4HAB 6A0R 5P9V 3WEE 5MTJ 2BK9 4OMG 4P7X 2IX9 2A26 3OBL 3R2H 5N2C 2WAX 4X2R 4JPQ 4BJP 5DLB 6JQR 2A32 6EFV 5JWB 3PJG 6A0S 5PA0 2VXV 4HKM 4R4E 2FLK 3L36 2DD7 1RZL 6A0T 4FOV 1Y1J 5JD8 5XCX 6PDJ 4OMH 1Y56 2X4A 6O3A 2IME 4NHO 1Z70 5AXG 4XFE |
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.