(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RSE
File name: alatis_output_compound.sdf
|
Formula: C12H21N5O13P3Se1 Compound mass: 615.2013999999988 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [8, 7, 5, 28, 11]
Fragment all atoms: [8, 46, 26, 7, 45, 18, 51, 5, 44, 3, 41, 42, 27, 28, 11, 47, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RSE | 5M7X |
| G1G | 2P41 |
| GTG | 5ABU 6QCT 1N52 3EMB 4J7N 3QX8 2P40 3HXI 5YNN 5YNI 6QCS 1ST0 1MWH 6PW3 1RI2 5YNJ 1RI1 6OGY 5TEF 5YNQ |
| MGP | 6GKJ 1IPC 3CTR 3QJI 6O80 5BXV 6FC1 2WMC 3GDH 1L8B 4EMR 5T46 5ZJY 5ZK9 6EVK 5T48 5TFB 4TPW 3AM7 6FBZ 5ABX |
| 6G0 | 5J5O |
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:
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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.