(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CMT
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O2S1 Compound mass: 135.18440000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.88
List of identified carbohydrate fragments:
-
C4H6N1O2
Fragment probability: 0.56
Fragment mass: 72.08560000000001
Fragment main chain atoms: [4, 7, 1]
Fragment all atoms: [4, 3, 14, 2, 12, 13, 5, 6, 7, 1, 9, 10, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CMT | 3T5G 5TAR 3KRW 5TB5 3PVW 5UKM 3PSC 3CIK 1OMW 5F2U 5E8F 3UZS 3PVU 3KRX 3T5I 1DOA |
| DCY | 2KQL 2JUE 4GLS 4TTN 5U9U 4OIK 2R5B 5LFH 5INZ 5E5Y 2L2Z 5E5T 2R3C 6QTF 4GLU 5U9T 3L35 1C4B 6BES 4TTO 3AX3 4OIJ 3UE7 2JQ7 5KX0 6BEU 1CZQ 5OJT 6CNU 1OLN 3GO0 4TTK 3AX5 5I5A 3MGN 6KZF 5HHD 1PCG 5NES 2L2W 5D8H 1XBH 5NF0 5I5B 2R5D 3BOG 5I0R 1F57 3L36 6C1D 4TTM 5I0U 3FIE 1E9W 3L37 6MXF 2AOU 5NGQ 4G35 2Q3I 4HP2 3CF5 2Q33 |
| CYS_LEO2 | |
| CYS_LFZW | |
| CYS_LFZW_DHG |
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.