(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AJP
File name: alatis_output_compound.sdf
|
Formula: C56H92O29 Compound mass: 1229.3086000000062 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C6H9O6
Fragment probability: 1.00
Fragment mass: 177.13170000000002
Fragment main chain atoms: [48, 47, 36, 29, 79, 53, 143, 66, 170]
Fragment all atoms: [48, 155, 84, 47, 154, 83, 36, 29, 136, 15, 118, 119, 59, 163, 79, 53, 160, 81, 143, 66, 170]
-
C5H9O5
Fragment probability: 1.00
Fragment mass: 149.12160000000003
Fragment main chain atoms: [40, 33, 25, 18, 74, 49, 147, 70, 174, 140, 63, 167, 62, 132, 166]
Fragment all atoms: [40, 33, 25, 18, 124, 125, 74, 49, 156, 83, 147, 70, 174, 140, 63, 167, 62, 132, 166]
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [43, 46, 35, 28, 78, 52, 150, 73, 177, 142, 65, 169]
Fragment all atoms: [43, 46, 153, 82, 35, 28, 135, 14, 116, 117, 58, 162, 78, 52, 159, 84, 150, 73, 177, 142, 65, 169]
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [41, 38, 34, 27, 77, 51, 71, 148, 175, 68, 145, 172, 64, 141, 168]
Fragment all atoms: [41, 38, 34, 27, 134, 13, 114, 115, 57, 161, 77, 51, 158, 82, 71, 148, 175, 68, 145, 172, 64, 141, 168]
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [42, 39, 44, 30, 80, 50, 72, 149, 176, 146, 69, 173]
Fragment all atoms: [42, 39, 44, 151, 81, 30, 137, 16, 120, 121, 60, 164, 80, 50, 157, 76, 72, 149, 176, 146, 69, 173]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| L0A | 6NT3 6NT4 |
| AJP | 5WEL 6JB1 6JB3 5WEN 6O2P |
| C6N | 4RDQ |
| CH0 | 3KW4 |
| MA4 | 4JPM 3MXS 3OPR 3V50 4MBH 5EE8 1RCJ 2H0T 4GD8 4FH2 1N9B 2A3U 2H0Y 2H10 4FCF 2ZD8 3OPL 4GDB 4FD8 3V5M 6MJP 3D4F 2H5S 4FH4 1Q2P 3MXR 3OPP 4MBF 3MKE 4ZAM 3OPH 1VM1 4GD6 4R3B 2A49 1TDG 4MBK 1SHV 1TDL 3MKF 1ONG |
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.