(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NNR
File name: alatis_output_compound.sdf
|
Formula: C11H15N2O5 Compound mass: 255.24660000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C5H9N1O4
Fragment probability: 1.00
Fragment mass: 147.12890000000002
Fragment main chain atoms: [9, 8, 7, 18, 11]
Fragment all atoms: [9, 27, 16, 33, 8, 26, 15, 32, 7, 25, 5, 23, 24, 14, 31, 18, 11, 28, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NNR | 2QT0 4QTN 6GYE 2QT1 |
| NMN | 3DZK 4AJS 1ISJ 1NUS 2H3D 1TA8 3BAA 2G96 2HCT 5UDR 4GLW 3DZJ 1Y1P 2GVG 3DHF 6GYF 4AJR 3DHD 2QG6 4OGW 3BAB 3BA9 1NUP 4EFB 4LH6 1HYB 4EEQ 4EFE 1GZU 4LH7 2QSZ 3OCU 5IW5 3BA8 |
| NCN | 1QPN 4R3Y 5AYZ 1L4K 1L4G 1YTK 4UOC 2B7Q 1L4L 1YUM 1L5O 4I9A 4KQJ 1L4M 1L4H 1L4F 2QTN |
| SGV | 5AQZ 3NYN 6C9N 4TNB |
| IS1 | 3G8E |
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.