(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MRX
File name: alatis_output_compound.sdf
|
Formula: Br1C13H14N3O3S1 Compound mass: 372.237 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MRX | 2RF2 |
| 1QR | 4KFN |
| PYV | 3NEF 5ZCU 3NJ1 3NJ0 3OJI 3NMP 3NMH 3NR4 3NEG 3NJO 3NMN 3NMV 3NMT 3NS2 5UR4 |
| IW8 | 4TOR |
| 2DW | 4MUL |
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
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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.