(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 12A
File name: alatis_output_compound.sdf
|
Formula: C16H23N6O11P1S1 Compound mass: 538.4252999999986 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.51
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [10, 9, 6, 33, 13]
Fragment all atoms: [10, 49, 25, 55, 9, 48, 24, 54, 6, 46, 3, 42, 43, 32, 33, 13, 50, 22]
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C4H7N1O3
Fragment probability: 0.72
Fragment mass: 118.11090000000002
Fragment main chain atoms: [14, 7, 5, 1]
Fragment all atoms: [14, 26, 27, 56, 7, 47, 18, 5, 45, 23, 53, 1, 36, 37, 38]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 12A | 3T1Y 3T1H 4X64 2L9E 5WNV 5WNP 5WNT 4X65 4X66 1FIR 6SGC 5WNU 4X62 |
| AET | 6GSJ 6GSK 1QF6 |
| T6A | 5E7K 2G1G 5EL7 1FL8 5E81 3JAQ 1XMQ 1FEQ 1YFG 5EL6 6GSM 6FYY 5IB8 5IB7 5JTE 5EL5 1XMO 5EL4 6FYX |
| MIA | 4V6F 5W4K 4V8E 1VY5 3UZI 2Y0U 6ND5 4WU1 5J4C 4V6K 4WQR 4RBB 4WZO 5VP2 5WE4 4WRO 3IZW 2Y16 4V6R 4QCO 6AZ1 4WQU 3UZ7 4RBH 4V8F 4V8D 4WQF 5WIS 2Y0W 3I8H 4V5L 5WIT 5J4B 6N1D 4WPO 1B23 4W2G 4WQ1 4V6L 6UO1 4V5Q 4RB9 4QCS 3UZG 5DOY 4W2F 4QCQ 4RB5 4Z3S 6CFJ 5WDT 1VY4 5WFS 4UJE 3J0V 2XQD 3BBV 2Y14 4W2I 6QNR 4WZD 4V5S 4WR6 4RB7 4QJT 5J8B 3I8G 3IZV 3UZ6 4V5P 4Y4P 4Z3Q 2Y18 3UZL 5WF0 4V6P 3J0X 4W2E 3J0U 4V5R 2OW8 4CXB 4CXG 4QCM 4WRA 3J10 3UZM 5AFI 3J46 4V6N 2Y0Y 4WSD 4V6O 5WFK 4V4I 4RBJ 4V6Q 3J0Z 4WT1 5WE6 2Y10 2Y12 4CXH |
| 6AD | 4PXZ |
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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