(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4LU
File name: alatis_output_compound.sdf
|
Formula: C22H30N4O9P1 Compound mass: 525.4675999999992 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.28
List of identified carbohydrate fragments:
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C5H10N1O4
Fragment probability: 0.82
Fragment mass: 131.1295
Fragment main chain atoms: [9, 14, 18, 13]
Fragment all atoms: [9, 55, 56, 35, 14, 58, 28, 63, 18, 59, 29, 64, 13, 57, 8, 53, 54, 26, 27, 62]
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C2H4O2
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [9, 14]
Fragment all atoms: [9, 55, 56, 35, 14, 58, 28, 63]
-
C5H10O4
Fragment probability: 0.90
Fragment mass: 103.09630000000001
Fragment main chain atoms: [9, 14, 18]
Fragment all atoms: [9, 55, 56, 35, 14, 58, 28, 63, 18, 59, 13, 57, 8, 53, 54, 27, 62, 29, 64]
-
C3H6N1O2
Fragment probability: 0.71
Fragment mass: 84.0963
Fragment main chain atoms: [13, 18]
Fragment all atoms: [13, 57, 8, 53, 54, 26, 27, 62, 18, 59, 29, 64]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4LU | 6EVE 6EVF 6EVC 4ZAC 4ZA5 4ZA4 4ZAX 6EV4 6QLK 4ZA8 5M1D 5O3N 4ZAW 6R3O 4ZA7 6H6X 6R2T 6EV3 4ZAB 6EV7 4ZAD 4ZAA 6EVB |
| 4MJ | 4ZA9 6EVA |
| FNR | 2ZRY 2ISK 5QIB 3N19 2ISL 2ZRV 3VKJ 4UTK 6QLL 4ZAL 2ZRZ 4RJE 5CPN 4UTM 3B06 2YMV 3ZQU 4XP7 3U7R 5CPO 3B05 5CPL 5CPM 4HNB 2FZ5 5LNJ 5K9D 6QLH 4N02 5K0R 5K9C 5LGZ 4UTL 6QLI |
| FZZ | 6EV3 6EV6 4ZAA 4ZA5 4ZA7 4ZAB 4ZA8 |
| 9PF | 6A36 |
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.