(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: G47
File name: alatis_output_compound.sdf
|
Formula: C12H18N5O7P1S1 Compound mass: 407.3387 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [3, 6, 7, 24, 8]
Fragment all atoms: [3, 31, 32, 6, 36, 18, 41, 7, 37, 4, 33, 34, 23, 24, 8, 38, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| G47 | 4U29 5ONW 6OUN 6OR7 6OTZ 6P1X 6P2G 1CW9 4YIR 6P1I 5ONG |
| 2EG | 2HMD 3EPG 3EPI 2HMR |
| MRG | 1T05 1N6Q 5TXL 3KLG 5TXN 5J2N 5TXO 3KLE 3KLF 3V4I 5J2Q 3V6D 5TXM 3V81 3JSM 1T03 5J2P 5TXP 3JYT 4R5P 3KLH 1N5Y 5J2M |
| 0AD | 2KV6 |
| O2G | 2W9C 2W9A 2W9B |
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.