(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 04J
File name: alatis_output_compound.sdf
|
Formula: C19H20N8O5 Compound mass: 440.41190000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [13, 6, 5, 12, 18]
Fragment all atoms: [13, 29, 28, 51, 6, 39, 40, 5, 37, 38, 12, 44, 25, 18, 32, 31, 52]
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C5H6N1O3
Fragment probability: 0.55
Fragment mass: 111.0985
Fragment main chain atoms: [18, 12, 25, 17]
Fragment all atoms: [18, 32, 31, 52, 12, 44, 5, 37, 38, 6, 39, 40, 25, 17, 30]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6UV | 5XEJ 5CG4 |
| MT1 | 4OCX 2INQ |
| MTX | 6PFA 4DFR 6PFD 3IA4 4L8W 4L6H 1AO8 6PFB 1P33 3HJ3 1AXW 2C7V 6PF9 6PF8 1DF7 6PFE 6PFI 6PF7 3DRC 3QXV 6PFG 4KN0 5X66 6PFC 4KY8 6PFH 1TDR 4P68 2QK8 6OJS 1RA3 1DRA 4GH8 1D1G 1RG7 6PFF 1DHJ 3DFR 3CD2 6DEB 3QXT 4Q0D 3IX9 2DRC 1E7W 1DDR 1DRE 4P66 1MXF 5J7W 2OIP 1RH3 4QI9 1U72 4L8F 1DHI 1U70 3CL9 1RX3 1DRB 1DLS 1DDS 3DAT 3EIG 5HI6 1RB3 3DAU 6P9Z 3TQ9 |
| 04J | 4KY4 4KN1 |
| G3V | 6DAV |
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.