(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4VP
File name: alatis_output_compound.sdf
|
Formula: C8H8O1 Compound mass: 120.14820000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.22
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 10, 11, 2, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4VP | 4S13 |
| PCR | 4KQK 1DIQ 5K1Q 6OO6 4HDM 1JHV 5TDU 5FRV 3Q14 4KQJ 1JHU |
| LJ1 | 3CN0 |
| SYN | 4HGG 4HGH 4HGF 4HGI 6R3L 4HM7 6EL0 |
| STL | 2YDX 5U90 1CGZ 5BTR 2L98 1SG0 4HDA 4QER 1U0W 5J54 1DVS 5NZL 1Z1F 3MNQ 4JAZ 3FTS 3CKL 4QOH 4QOJ 4PP6 2JIZ 4DPN 4Q93 5CR1 |
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.