(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: IS1
File name: alatis_output_compound.sdf
|
Formula: C29H38N3O6 Compound mass: 524.6269999999993 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C5H9N1O4
Fragment probability: 1.00
Fragment mass: 147.12890000000002
Fragment main chain atoms: [27, 26, 24, 38, 29]
Fragment all atoms: [27, 71, 36, 76, 26, 70, 35, 75, 24, 69, 20, 66, 67, 33, 74, 38, 29, 72, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| IS1 | 3G8E |
| DGB | 2GVJ 2G97 4O1B 4O1D |
| NNR | 2QT0 4QTN 6GYE 2QT1 |
| HVM | 6E68 |
| NMN | 3DZK 4AJS 1ISJ 1NUS 2H3D 1TA8 3BAA 2G96 2HCT 5UDR 4GLW 3DZJ 1Y1P 2GVG 3DHF 6GYF 4AJR 3DHD 2QG6 4OGW 3BAB 3BA9 1NUP 4EFB 4LH6 1HYB 4EEQ 4EFE 1GZU 4LH7 2QSZ 3OCU 5IW5 3BA8 |
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.