(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DUR
File name: alatis_output_compound.sdf
|
Formula: C9H12N2O5 Compound mass: 228.20150000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C5H9N1O3
Fragment probability: 1.00
Fragment mass: 131.1295
Fragment main chain atoms: [3, 5, 6, 16, 8]
Fragment all atoms: [3, 19, 20, 5, 23, 13, 28, 6, 24, 4, 21, 22, 12, 27, 16, 8, 25, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DUR | 1RXS 4AOO 6K5K 4APZ 2I7D 5Y5P 1OE5 4V31 4B0H 6MJK 2C53 1BDU 4AOZ 2YB0 1TDU 5IOQ 3KUK |
| DDU | 1DDU 1AOB |
| LLT | 3QEO 3HP1 |
| URI | 4HER 1I5L 1LNX 2HWU 4YYY 5M2T 5OOA 3IVD 4EG2 5L26 4R07 4R09 2FR6 5C80 5OO8 4R08 5LHV 1LOJ 5OO4 4JX9 5OO9 1TLZ 2V0L 5ILW 4R2W 4PD6 3TIJ 4R0A |
| THM | 1G0R 5FUV 1H5R 5ET2 1TLW 3BCU 4HO4 4UXI 4LZW 1RXU 5OGA 2B8T 1P72 4TXJ 4YEK 1OT3 1ZMX 4OGK 4G8J 4HO8 3N2I 4HN1 2QQE 1W2G 4QSV 1KIM 4ESH 2J9R 4HO2 2VTK 3ROE 4ZU5 5IDT 2Y1I 5BSZ 4LCA 3H5Q 4R8J 2QQ0 1P6X 2Z1A 1E2J 5FUW 6K8P 1P7C 2Y1J |
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.