(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MXE
File name: alatis_output_compound.sdf
|
Formula: C3H8O2 Compound mass: 76.09410000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.67
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H8O2
Fragment probability: 0.67
Fragment mass: 76.09410000000001
Fragment main chain atoms: [2, 3, 5, 1]
Fragment all atoms: [2, 9, 10, 4, 13, 3, 11, 12, 5, 1, 6, 7, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MXE | 4ZOG 3HBE 5U35 3IWF 3HBD 1PJX 5E67 5E63 5YJA 5YJ2 3TEW 3TEZ 3O4P 2CB8 |
| MOE | 1KGK 4UC1 3SWI 3R8X |
| DXE | 5IS9 5ISH 5K8W 5IH3 5ISF 5IS6 5ISI 2C2N 5ISG 3O4P 5LGS 5ISE 5LKJ 5NTC 5K8X 5LV2 5LGR 5LGQ 4X33 5K8V 5ISC 5ISA 1PJX 5TBJ |
| ETX | 5OV9 5A8K 6CJ6 2FD6 4J30 2VZY 5LTE 3E49 2WNZ 1R37 4F3D 6IHD 5OIC 3KNZ 3DT7 2HX5 4J32 2Y2V 4OX2 3BYB 5NUE 3BBY 5OIR 2GNO 5OIM 5A2D 4V3F 2D1G 2R7H 3GBN 5OIL 6HB8 |
| 2ME | 6L0Z 6L3E 5XHK 5WWD 2HV8 |
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.