(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TD3
File name: alatis_output_compound.sdf
|
Formula: C6H14N1O7P1 Compound mass: 243.15110000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.65
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C6H11N1O3
Fragment probability: 0.65
Fragment mass: 176.17000000000004
Fragment main chain atoms: [4, 2, 1, 3, 7, 6, 5]
Fragment all atoms: [4, 22, 23, 8, 26, 2, 18, 19, 1, 16, 17, 3, 20, 21, 7, 6, 9, 5, 24, 25, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TD3 | 3N9R |
| TD4 | 4A22 3N9S |
| PH4 | 3C56 |
| PGC | |
| PGH | 1B57 1GT7 1TPC 6NEE 1TPV 3C52 7TIM 1IK4 1TPU 3TAO 1TPH 5F33 2ISV 1GVF 1TTJ 1TPW 3YPI 2VXN 4DEL 6F4D 1TRD 2ISW 1TPB 4FUA |
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.