(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4PK
File name: alatis_output_compound.sdf
|
Formula: C34H51N7O7 Compound mass: 669.8093999999975 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.43
- Compound probability: 0.31
List of identified carbohydrate fragments:
-
C9H9N2O4
Fragment probability: 0.43
Fragment mass: 185.15699999999998
Fragment main chain atoms: [18, 16, 26, 39, 34, 47, 21]
Fragment all atoms: [18, 77, 78, 48, 16, 73, 74, 26, 87, 31, 44, 40, 39, 34, 46, 47, 21, 83, 84, 25, 13, 14, 69, 70]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4PK | 4ZL4 |
| EQG | 6C4G |
| 3TL | 4TVH 3KFS 3KFR 3KF0 1B11 4K4Q 2AZC 2AZB 2AZ8 5VCK 5FIV 6FIV 2P3A 3TLH 5W5W 3KFN 2P3C 2AZ9 3SLZ 4K4P 4K4R 2P3D 2P3B 3KFP 5VEA 2HAH |
| G83 | 3TNS 3ZZ9 3ZZC 3ZVD |
| 2MK | 4NNW |
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.