(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 587
File name: alatis_output_compound.sdf
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Formula: C52H76N2O13 Compound mass: 937.1623999999966 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.36
List of identified carbohydrate fragments:
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C10H12O5
Fragment probability: 1.00
Fragment mass: 169.1543
Fragment main chain atoms: [32, 25, 45, 48, 67, 52]
Fragment all atoms: [32, 128, 5, 80, 81, 82, 25, 120, 121, 45, 137, 64, 48, 140, 44, 136, 24, 118, 119, 63, 67, 52, 49, 50, 58, 61, 143]
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C8H11O1
Fragment probability: 0.41
Fragment mass: 126.10979999999998
Fragment main chain atoms: [31, 47, 66]
Fragment all atoms: [31, 4, 22, 77, 78, 79, 116, 34, 130, 47, 139, 33, 129, 6, 40, 83, 84, 85, 133, 66]
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C2H3
Fragment probability: 0.38
Fragment mass: 69.0817
Fragment main chain atoms: [4, 31]
Fragment all atoms: [4, 77, 78, 79, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 587 | 1QPL |
| 858 | 1QPF |
| 818 | 1FKD |
| FK5 | 4NNR 1BKF 5HW8 6MKE 4ODO 3UF8 6TZ6 3IHZ 6TZ7 5B8I 4DZ3 4ODR 2VN1 4DZ2 1FKJ 3UQB 5D75 1Q6I 5HWC 3VAW 2FKE 6TZ8 4LAX 6J2M 3O5R 5HUA 3UQA 1YAT 1TCO 1FKF |
| FKA | 1A7X |
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
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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.