(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TPE
File name: alatis_output_compound.sdf
|
Formula: C18H22N2O12P2 Compound mass: 520.3201999999993 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [8, 14, 15, 30, 16]
Fragment all atoms: [8, 46, 47, 14, 51, 29, 15, 52, 10, 49, 50, 28, 30, 16, 53, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TPE | 1DZT |
| TLO | 6M81 3RC1 3RC7 3RCB 3PFG 3RC9 6M83 4J7H 3RC2 6M82 |
| ATY | 1DZT |
| UPP | 3BXO 2UDP |
| TYD | 2PA7 6B5E 4MZU 3G2X 4ZU7 4YTJ 6J7M 3EVW 4ZAS 3RSC 5TPV 2B8Q 3FBC 4O7S 3M9V 1LVW 1H5T 4LXQ 4HN1 4RII 6B5K 5ZB0 3WAG 4LEI 5LKM 3HJN 3EM1 5UIJ 4O9E 3UYL 2X0E 1KET 5TPU 5H56 4ZYJ 5ZAX 1GTV 2J4Q 1CR4 4RVF 3OTG 3RYK 3FBF 2PAK 3IAA 2PAE 4O7W 1NDC 3VBM 4RVG 4LXY 2IXI 1R66 2PAM 3OTI 5WXK 3EVO 4G2T 5UIN 1PNV 4NV1 3VBN 3VBJ 2V54 5UIM 3LV8 3DDI 3VBP 1KEW 1RRV 6J7L 1N5L 1E2G 1PN3 1H7L 1H7Q 4E2X 3OTH 5VYQ 1EPZ 4E30 1N5J |
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.