(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MLE
File name: alatis_output_compound.sdf
|
Formula: C7H15N1O2 Compound mass: 145.1989000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.55
- Compound probability: 0.80
List of identified carbohydrate fragments:
-
C5H8N1O2
Fragment probability: 0.55
Fragment mass: 102.1115
Fragment main chain atoms: [7, 6, 8, 3]
Fragment all atoms: [7, 9, 10, 25, 6, 23, 4, 20, 21, 5, 22, 8, 3, 17, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MLE | 1IKM 2X2C 1CWM 3CYS 1CWK 3ODL 4P4X 1CWH 2POY 1CWJ 6MW1 5HSV 1CYB 2RMB 2RMA 4TOT 3PMP 2OJU 1CSA 2ESL 4WC8 1QNG 4JJM 1QNH 1LV9 1C5F 2Z6W 3BO7 4DGC 1XQ7 3ODI 1IKF 1M63 1CWO 2HG8 1BCK 1MIK 1CWA 4YV9 1IKL 5DIR 1CYA 2RMC 6FMS 3EOV 5CS2 3M17 5A0E 2WFJ 1CWB 1MF8 6MVZ 1CWI 6HMZ 6MW0 2X7K 6MW2 1CYN 1CWL 3WDE 1CWC 1CWF 3M1B 4HY7 6CN8 4IPZ 5W6T 3WDC 2J9A 5W5U 3WDD |
| IML | 5LF0 3HJD 5OVT 5N0X 1G65 5N4I 1CWM 5N0Q 5OUF 6MJG |
| MLU | 1GAC 1QD8 1HH3 1GO6 1AA5 1HHU 1PNV 6PTH 6PTV 1HHZ 5M2H 5AH2 1GHG 1HHA 1FVM 1HHC 6PTR 6P81 5AGV 6DJ8 1SHO 5AGU 6DJK 1HHY 1C0Q 1HHF 6DLY 1PN3 1C0R 1RRV 5AH4 6DM6 5M2K 3RUN |
| CPC | 193D |
| F7S | 6CN8 |
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.