(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MAM
File name: alatis_output_compound.sdf
|
Formula: C7H14O6 Compound mass: 194.1819000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.92
List of identified carbohydrate fragments:
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [6, 5, 4, 3, 13, 7, 11, 22, 27, 10, 21, 26, 9, 20, 25]
Fragment all atoms: [6, 5, 4, 3, 19, 2, 17, 18, 8, 24, 13, 7, 23, 12, 11, 22, 27, 10, 21, 26, 9, 20, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MFU | 6H9V 1RDI 5MXC 6HTN 6F7X 1KWW 4CSD 1JXN 2JDM 5A6X 2BOI 1CB8 2JDP 2BT9 2JDU 5MXF |
| AMG | 4NDU 4DDN 5ODU 1BXH 1WBL 1JAC 2Z49 1FAY 3CA5 1TOQ 1TP8 4ZFY 1F9K 4HR6 1UH1 1WS4 5JM1 |
| MGL | 1QJW 2BOG 1Q2E 3WLT 1QK2 2BOD 1OC5 1FCE 3WLP 1E5J 3WLS 1GZ1 1UP3 |
| MMA | 6GTY 1RDL 3G81 1MSA 6GTZ 3M7J 1UKG 5JCQ 4GX7 5F5Q 6FLZ 2D7F 2P2K 3ZDV 4EEM 4K1Z 5JCR 1QDC 4MQ0 5AV7 1LOB 1QDO 2GND 4N37 1RDM 4OIZ 2VNV 1KIU 1Q8O 1Q8S 1KUJ 2P34 5A3O 6PWS 1MFD 1Q8P 2JDY 1UQX 1KWU 2AUY 1ONA 2RI9 1X1V 5CNA 3R51 1WS5 1BXH 2JDN 1MFA 6FWG 2G93 6GU0 1Q8Q 1J4U 1S1A 6GTX 4ZES 2GN3 1DGL 1MVQ 2OVU 2OW4 1S4P 4H0I 3VYK 3A0D 5U3E 2BV4 3VZF 3PAQ |
| MAM |
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.