(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XYG
File name: alatis_output_compound.sdf
|
Formula: C14H13N3O4 Compound mass: 287.27020000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.10
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 67.0692
Fragment main chain atoms: [1, 8]
Fragment all atoms: [1, 22, 23, 24, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XYG | 6AA7 2FL1 2PXS 2ICR 2PXW |
| NRP | 3M24 |
| CRQ | 5EXU 2WHT 2C9I 4B30 1GGX 4PPK 2P4M 2C9J 6CIU 5EJU 2IB5 2H8Q 1ZGO 3WCK 3GB3 4DXI 1ZGP 4ZB1 4JC2 2VAE 4PPL 4TZG 2WHU 2WHS 1G7K 2WIQ 4TZA 5EB6 3ADF 1MOU 3CGL 2WIS 5EB7 5Y00 3GL4 5EBJ 3IR8 1MOV 5Y01 3A8S 2VAD 2ARL |
| CRU | 1YZW 6DEJ |
| AYG | 2OTE 2OTB 2HQK |
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.