(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CAP
File name: alatis_output_compound.sdf
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Formula: C6H14O13P2 Compound mass: 356.11460000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.62
List of identified carbohydrate fragments:
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C6H10O7
Fragment probability: 0.91
Fragment mass: 177.13170000000005
Fragment main chain atoms: [1, 3, 4, 6, 2]
Fragment all atoms: [1, 22, 23, 18, 3, 26, 7, 28, 4, 27, 8, 29, 6, 5, 9, 10, 30, 11, 31, 2, 24, 25, 19]
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C2H4O2
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 22, 23, 18, 3, 26, 7, 28]
-
C6H9O4
Fragment probability: 0.71
Fragment mass: 102.08840000000001
Fragment main chain atoms: [1, 3, 4]
Fragment all atoms: [1, 22, 23, 18, 3, 26, 7, 28, 4, 27, 6, 2, 5, 24, 25, 11, 31, 8, 29]
-
C5H7O5
Fragment probability: 0.97
Fragment mass: 117.0799
Fragment main chain atoms: [2, 6, 5]
Fragment all atoms: [2, 24, 25, 19, 6, 4, 27, 3, 26, 8, 29, 11, 31, 5, 9, 10, 30]
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C4H6O5
Fragment probability: 0.88
Fragment mass: 130.09850000000003
Fragment main chain atoms: [2, 6, 4]
Fragment all atoms: [2, 24, 25, 19, 6, 5, 9, 10, 30, 11, 31, 4, 27, 8, 29]
-
C3H4O4
Fragment probability: 0.85
Fragment mass: 100.0726
Fragment main chain atoms: [2, 6]
Fragment all atoms: [2, 24, 25, 19, 6, 5, 9, 10, 30, 11, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CAP | 3ZXW 3A12 5HJY 1UPP 2V68 1RBL 3KDO 1RBO 1UZH 1GK8 5N9Z 5MZ2 4RUB 3KDN 5KOZ 1UZD 1IR2 5NV3 2V63 5MAC 5HAT 5HAN 5C2G 5HK4 1UPM 3WQP 1IR1 5HQM 2VDH 2VDI 2V69 5HAO 5OYA 5HJX 4LF1 1RLC 5IU0 2V67 1UW9 1UWA 3A13 8RUC 2V6A 6FTL 5HQL 1WDD 1BWV |
| PA5 | 1G98 1X82 1TZC 1X7N 1QXR 1NUH 1GZV 4LTA 4LUK 1C7R |
| R10 | 2VVQ |
| R5P | 1V8T 3HEE 1ZHA 1U9Z 3GLC 4FIR 6ITO 3M6L 4WY0 4GIK 4ADU 1ZJI 3UW1 2R5N 6MC0 1JCY |
| R51 |
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.