(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: I2A
File name: alatis_output_compound.sdf
|
Formula: C62Co1H88N13O15P1 Compound mass: 1345.3437000000058 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [52, 53, 41, 87, 57]
Fragment all atoms: [52, 158, 84, 176, 53, 159, 89, 41, 157, 27, 149, 150, 76, 175, 87, 57, 161, 75]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| I2A | 4FRG 4FRN |
| B1Z | 4GMA 4GXY |
| HCB | 3EZX |
| B12 | 4XC6 5D0B 4REQ 5D0A 5REQ 1K98 3KP0 6OXC 3CI3 1REQ 2XIQ 5C8E 2H9A 5C8D 5LAA 3KQ4 6FFV 3KOZ 1E1C 4LEM 5YRV 5YSH 2BB6 5T8Y 3SOM 6REQ 3BUL 3ABO 1XRS 4DJD 4DJE 6H9E 3KOY 6H9F 2XIJ 5D6S 3AUJ 1G64 2BBC 6D5X 4NS3 3ABQ 3ANY 1MMF 3KP1 5CJU 4HUT 5UL4 5YSN 3KOW 4U6I 1IWP 2REQ 5YRT 5CJV 2V3N 5CJW 6D5K 5YSR 2V3P 5C8A 1IWB 2YCL 4RAS 3KOX 3O0O 2BB5 3CI1 4R3U 6OXD 3IV9 3WHP 1K7Y 4C1N 2PMV 7REQ 1DIO 3AO0 3GAH 5D08 1DDY 3GAJ 3O0N 5CJT 1I9C 3ABR 5NSA 3GAI 3IVA 5UOS 5UL3 5C8F 3REQ |
| 9QQ | 5OBP |
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.