(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BE1
File name: alatis_output_compound.sdf
|
Formula: Br1C4H9N1O5P1 Compound mass: 261.9954000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.58
List of identified carbohydrate fragments:
-
C4H7N1O2
Fragment probability: 0.61
Fragment mass: 101.1036
Fragment main chain atoms: [3, 2, 6, 4, 1]
Fragment all atoms: [3, 18, 19, 11, 2, 16, 17, 6, 4, 7, 1, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BE1 | 1C7Q |
| 1SH | 4KRI |
| PC | 2CKQ 4TSL 3HIA 1H8P 4TSN 3ZX7 4TSQ 4BBJ 5A50 6SNE 5WP4 4BES 1B09 2X6C 6SNC 2X6B 4R6W 6SND 5KAS 4NYT 3UJ9 5I85 3UJD 4CLV 3USG 6C74 3LKF 2MCP 5TCD 5EGH 5FFR 1O72 3USM 1WRA 3USL 5EZM 2X6A 5FC5 2BIB 4ZCR 4F8N 4TSP 3UJC |
| POC | |
| TD3 | 3N9R |
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.