(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: YMA
File name: alatis_output_compound.sdf
|
Formula: C18H33N5O8S2 Compound mass: 511.612 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.64
- Compound probability: 0.58
List of identified carbohydrate fragments:
-
C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [16, 11, 21, 3, 5, 22, 12, 17]
Fragment all atoms: [16, 27, 26, 62, 11, 54, 55, 21, 3, 38, 39, 5, 42, 43, 22, 12, 56, 57, 17, 28, 29, 63]
-
C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [16, 11, 21, 4, 6, 23, 13, 18]
Fragment all atoms: [16, 27, 26, 62, 11, 54, 55, 21, 4, 40, 41, 6, 44, 45, 23, 13, 58, 59, 18, 30, 31, 64]
-
C8H14N3O4
Fragment probability: 0.58
Fragment mass: 300.31350000000003
Fragment main chain atoms: [17, 12, 22, 5, 3, 21, 4, 6, 23, 13, 18]
Fragment all atoms: [17, 28, 29, 63, 12, 56, 57, 22, 5, 42, 43, 3, 38, 39, 21, 4, 40, 41, 6, 44, 45, 23, 13, 58, 59, 18, 30, 31, 64]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| YMA | 1PY0 |
| EDT | 5MWU 3T8N 5UWC 5N0N 1ZLQ 5L8D 3L7M 3WFA 3RNJ 2AXN 6BTX 4OES 5DSG 5UIG 5JHD 5FX3 3L7K 6UXE 6EID 1NNF |
| GGG | 3TY3 3HD7 6KKF 5THU |
| MHA | 6AJH 6AJF 5HXU 5WJH 4GZ7 5HXZ 5HWE 6AJJ 6D0N 6D0K 6AJG 6AJI 5A8E 5SW1 1IX1 6D0J 5SVK 4BVN |
| 1ZT |
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.