(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4AM
File name: alatis_output_compound.sdf
|
Formula: C11H18N2O7 Compound mass: 290.26910000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C10H12N2O5
Fragment probability: 1.00
Fragment mass: 229.2094
Fragment main chain atoms: [5, 2, 7, 20, 10, 8, 4, 34, 1, 15, 13]
Fragment all atoms: [5, 27, 12, 2, 24, 7, 11, 18, 19, 38, 20, 10, 31, 9, 30, 6, 28, 17, 37, 8, 29, 4, 34, 1, 21, 22, 23, 15, 13]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [3, 6]
Fragment all atoms: [3, 25, 26, 14, 35, 6, 28, 16, 36]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 103.09630000000001
Fragment main chain atoms: [3, 6, 9]
Fragment all atoms: [3, 25, 26, 14, 35, 6, 28, 16, 36, 9, 30, 17, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4AM | 1F8C 2QWD |
| 49A | 1F8E |
| DAN | 1RV0 6CKL 1Z4V 6HFY 1Z4W 1NSD 1VCU 6MRV 1EUS 1MS1 1V3D 2HTR 1E8V 1USX 1N1V 3H73 2VW1 4X47 1N1T 1MZ6 1IVF 1F8B 1MS0 2F27 1WCQ 2VVZ 2YA6 2HTW 4YW1 4YZ2 4XOG 1NNB 2SIM 1Z50 4YZ5 2F25 1USR 4YW3 2QWC 1SLI 6S0E 1W0O 2F29 2VK6 2CEX 1MS8 1Z4Z 1W8N 4M4V |
| ZMR | 2HTQ 2CML 3TI5 3TIC 4CPZ 4CPN 2YA7 4MWX 1A4G 1V3E 4MWR 4B7Q 1NNC 4B7N 6EKU 3SAN 4I00 3CKZ 2F0Z 6HCX 5L17 3B7E 4WA5 |
| 9AM | 1F8D |
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.