(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HQG
File name: alatis_output_compound.sdf
|
Formula: C15H24N5O17P3 Compound mass: 639.2947999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.57
List of identified carbohydrate fragments:
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [8, 10, 14, 34, 5]
Fragment all atoms: [8, 49, 21, 57, 10, 51, 23, 59, 14, 53, 20, 34, 5, 47, 1, 41, 42, 32]
-
C5H8O5
Fragment probability: 1.00
Fragment mass: 148.11370000000002
Fragment main chain atoms: [9, 11, 15, 35, 6]
Fragment all atoms: [9, 50, 22, 58, 11, 52, 24, 60, 15, 54, 36, 35, 6, 48, 2, 43, 44, 33]
-
C2H4O3
Fragment probability: 0.97
Fragment mass: 262.0482
Fragment main chain atoms: [1, 32, 39, 37, 40, 33, 2]
Fragment all atoms: [1, 41, 42, 32, 39, 37, 40, 33, 2, 43, 44]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HQG | 6E3A 6EDE |
| ADQ | 1EQ2 2H39 5K41 6MEN 3RT7 1YP4 |
| AYU | 5Z2C |
| AQH | 4RB4 |
| AR6 | 3ZGV 3X0O 5MFP 5L9K 4RMJ 5D7O 4P5F 3PKI 3Q71 3X0Q 2WOE 5MGN 4H0T 5MAR 6D3A 5A7R 5ZDC 5FSY 4BVB 3X0P 4B1H 3V2B 6PKX 4L2H 2BFQ 4BVH 5LW0 5X16 6G1Q 6D36 4BN4 5D7P 5MF6 3VFQ 4NA0 6FX7 5D7Q 5ZDE 3X0L 6G28 5Y2F 6HGZ 6HOY 6IUX 4IQY 5ZDD 5ZDF 4ABK 5ZDB 5LAU 3X0M 5ZDG 5ZQY 5OJ7 5MFZ 3SIG 3X0N 3X0K 6B7O |
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.