(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BG2
File name: alatis_output_compound.sdf
|
Formula: Br1C10H12N5O5 Compound mass: 362.1363 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.48
List of identified carbohydrate fragments:
-
C5H9N1O4
Fragment probability: 1.00
Fragment mass: 147.12890000000004
Fragment main chain atoms: [21, 8, 5, 4, 2]
Fragment all atoms: [21, 8, 27, 16, 5, 26, 19, 33, 4, 25, 18, 32, 2, 24, 1, 22, 23, 17, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BG2 | 4DA8 |
| GRB | 3R1D 3R1E |
| GMP | 2GBH 2AN9 3TS2 1JE1 6HYQ 4YKL 5IGS 4XBA 5VYR 3TRZ 1IH7 4LC4 5IGJ 5IGI 3TS0 3SKZ 4DTB 4DT9 1RFG 2FQX 4A4R 1WAF 6D9M 1ODJ 4UCZ 5GMF 4I9L 5IGT 4X4N 5VYS 3IEX 2QVN 3CFO 3DMH 4PZ6 |
| 3DG | 1V45 |
| MG7 | 1EQA 4DCG 4NV0 6K32 |
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
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- 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.