(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9EX
File name: alatis_output_compound.sdf
|
Formula: C4H10O1S1 Compound mass: 106.18620000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.83
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 73.1133
Fragment main chain atoms: [2, 4, 1]
Fragment all atoms: [2, 10, 11, 5, 15, 4, 14, 3, 12, 13, 1, 7, 8, 9]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9EX | 5ZJC |
| 9DC | 5ZJ8 |
| SGM | 3DDQ 3ZFT 1QFM 6GVA 1OIY 3DOG 4EOQ 4B0Z 4EOJ 3BHV 1OIU 4EOK 2IW6 1OGU 5LMK 3BHT 1OI9 4BCO 4BCP 3ZFP 4EOI 2IW9 2IW8 4BCM 3MY5 3ZFQ 3ZFO 4EOP 4EOL 3ZFU 3ZFN 4EOO 3ZFR 4BCK |
| CC8 | |
| DTU | 3SBC 1W4R 2IYG 4G0N 4DLZ 1O9J 3H9M 4CM3 2VNF 3ZZX 2XPD 2YHI 3V4F 1TV8 2IYI 3GUE 6GSZ 1W19 4E4U 2C92 2H00 3MVX 3I9U 3C61 4DLX 4B2Z 2WVQ 2VK3 2HP0 4WXH 3G36 2WXB 2BGC 3QHW 4DLR 1YWM 1KZI 4AUW 3P7X 4G8T |
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.