(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XAX
File name: alatis_output_compound.sdf
|
Formula: C10H14N5O8P1S3 Compound mass: 459.4151 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.37
List of identified carbohydrate fragments:
-
C6H5N2O2
Fragment probability: 1.00
Fragment mass: 139.13170000000002
Fragment main chain atoms: [5, 6, 3, 9, 21, 2]
Fragment all atoms: [5, 6, 3, 28, 12, 9, 29, 13, 21, 2, 27, 1, 25, 26, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XAX | 2W55 3AX9 2W54 3AX7 |
| MSS | 5WA0 2BLF 4PW9 4PW3 2CA4 5K3X 2CA3 2BPB 2C9X |
| MTE | 1XDY 6FW2 4Z3Z 3AM9 3UNC 1JRO 1XDQ 4Z3Y 3UNA 3RCA 3R18 3UNI 2A9A 3ETR 1V97 1UUY 4Z3W 3BDJ 3ZYV 2W3S 1JRP 3NVV 1VDV 4UHX 3NS1 2XTS 3HBG 2A99 3EUB 1N5X 4Z40 3HBQ 3NVW 3B9J 3NRZ 1UUX 3HBP 2A9C 4Z3X 3AMZ 2E1Q 3HC2 1FIQ 1SOX 4UHW 3NVY 3SR6 2W3R 1FO4 2A9D 3R19 5EPG 3NVZ 2A9B |
| PCD | 1SIJ 4US9 1VLB 4USA 3L4P 1FFV 1RM6 4C7Y 1SB3 4C7Z 3FAH 4C80 3FC4 4US8 |
| PTE | 1B4N 1AOR |
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 Open Babel software package is used in the CTPIC source codes.