(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PWF
File name: alatis_output_compound.sdf
|
Formula: C18H18O4 Compound mass: 298.3324 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C4H4O2
Fragment probability: 0.50
Fragment mass: 69.08170000000001
Fragment main chain atoms: [12, 22, 18]
Fragment all atoms: [12, 37, 38, 11, 35, 36, 14, 22, 18, 20]
-
C3H2O2
Fragment probability: 0.50
Fragment mass: 82.05740000000002
Fragment main chain atoms: [18, 10, 8]
Fragment all atoms: [18, 20, 22, 10, 34, 8, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PWF | 4PWF |
| QAP | 4GQ0 3V9Q 5HNT 4QRF 4E9A |
| ZYC | 3QM1 3PFB |
| FER | 1JT2 5X14 4RGU 4PME 1GW2 6MBY 3NX2 6G21 7ATJ 5CXX 1UWC 2BJH 6HOV 1KYZ 2WTN 1GKL 3PFC 1GWT 4JB0 6ATJ 2BNJ 6HOQ 3CBG 6HOP |
| 0XR | 4PWG 4GQQ |
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.