(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2MR
File name: alatis_output_compound.sdf
|
Formula: C8H18N4O2 Compound mass: 202.2534000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.43
- Compound probability: 0.71
List of identified carbohydrate fragments:
-
C6H8N2O2
Fragment probability: 0.43
Fragment mass: 172.1846
Fragment main chain atoms: [7, 6, 4, 3, 5, 12, 8]
Fragment all atoms: [7, 13, 14, 32, 6, 27, 9, 4, 23, 24, 3, 21, 22, 5, 25, 26, 12, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2MR | 4A4E 4A4F 5FWE 3OMG 4B9W 2V88 5LUG 5VQH 5YGD 2V87 5M9N 1G42 6G2J 6AX3 1G5F 3OMC 3NTI 5M9O 3MEU 1G4H 6G72 3NTH 4A7J |
| NMM | 2V85 5FBJ 5DX1 5DX8 4KUK 5DXA 5TDC 6MEV 5VA6 6AVS 5DWQ 3KB7 |
| DA2 | 2B2U 4A4G 4A4H 2LTO 4MZF 5TDB 7NSE 2VPG 4M5A 5VAH 2V86 |
| BWV | 6AU5 |
| 3AR | 1MMV 1QW4 1QW6 |
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.