(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XP1
File name: alatis_output_compound.sdf
|
Formula: C9H11N1O2 Compound mass: 165.18870000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 70.0929
Fragment main chain atoms: [1, 10, 2]
Fragment all atoms: [1, 13, 14, 15, 10, 2, 16, 17, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XP1 | 2V6N 2VJ1 |
| PAB | 6DAY 5Z79 3Q2A 5UUR 1IUS 2DZA 1IUU 1IUT 3TYZ 1PBD |
| TYZ | 3W92 3W8V 1W5K 3W93 5CUG 5PBD 1W5J 2BNI |
| GBS | 1RTK 1GBT 3RXJ 2AH4 3DFL |
| BE2 | 1F8S 1E8N 6B35 6S07 3H78 1ZYK 6B34 1ZFP 1AN9 6ANN 4X5E 1C0I 4YI7 2YR6 2GVQ 2E4A 2JB3 4OWV 4X5D 6ANM 2HU8 5FJN 3T44 |
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.