(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HJN
File name: alatis_output_compound.sdf
|
Formula: C27H39N4O9P1 Compound mass: 594.5921999999978 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.44
List of identified carbohydrate fragments:
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C5H10N1O4
Fragment probability: 0.82
Fragment mass: 131.1295
Fragment main chain atoms: [14, 22, 24, 21]
Fragment all atoms: [14, 69, 70, 40, 22, 72, 33, 77, 24, 73, 34, 78, 21, 71, 13, 67, 68, 31, 32, 76]
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C3H6O3
Fragment probability: 1.00
Fragment mass: 103.09630000000001
Fragment main chain atoms: [14, 22, 24]
Fragment all atoms: [14, 69, 70, 40, 22, 72, 33, 77, 24, 73, 34, 78]
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [1, 15]
Fragment all atoms: [1, 42, 43, 44, 15]
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C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 15]
Fragment all atoms: [2, 45, 46, 47, 15]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [3, 16]
Fragment all atoms: [3, 48, 49, 50, 16]
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C5H10N1O3
Fragment probability: 0.73
Fragment mass: 84.0963
Fragment main chain atoms: [21, 24]
Fragment all atoms: [21, 71, 13, 67, 68, 31, 32, 76, 24, 73, 22, 72, 14, 69, 70, 33, 77, 34, 78]
-
C4H5
Fragment probability: 0.31
Fragment mass: 69.1246
Fragment main chain atoms: [7, 15]
Fragment all atoms: [7, 59, 6, 57, 58, 8, 60, 61, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HJN | 6QLV |
| 4LS | 4ZAV 4ZAY 4ZAZ 6QLJ |
| 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 |
| 9PF | 6A36 |
| 9OR | 6A21 |
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.