(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: API
File name: alatis_output_compound.sdf
|
Formula: C7H14N2O4 Compound mass: 190.1965000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C7H10N2O4
Fragment probability: 0.56
Fragment mass: 190.19650000000001
Fragment main chain atoms: [6, 4, 2, 1, 3, 5, 7]
Fragment all atoms: [6, 10, 11, 26, 4, 20, 8, 2, 16, 17, 1, 14, 15, 3, 18, 19, 5, 21, 9, 7, 12, 13, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6CL | 4BXD 2AIZ 3TUR |
| ZDP | 3EJX 2GKE |
| API | 2MTZ 4Q6P 148L 3TD4 5M47 6FBT 6FCR 6A89 5LKW 4WKM 4WCK 4G88 3WGQ 3VDF 3TD5 1E8C 3WBF 4G4V 5AA2 4BXE 6FCS 5AA1 5VO3 4WCM 4WCL 4Q6O 2DAP 4CHX 4Q6Q 4CVK 5M3G |
| ZDR | 3EKM 2GKJ |
| 4WQ | 5C13 5C0M 5C11 |
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.