(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6J7
File name: alatis_output_compound.sdf
|
Formula: Br1C10H11N5O7P1 Compound mass: 424.10099999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [2, 22, 8, 4, 5]
Fragment all atoms: [2, 27, 1, 25, 26, 21, 22, 8, 30, 16, 4, 28, 17, 34, 5, 29, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6J7 | 5JIX 5JAX |
| GRB | 3R1D 3R1E |
| BGM | 6ERL 4NM2 2JSK 6R9L 1N7A 6R9K 2JSQ 2KF7 2N2D 4XSN 5OPH 2E4I 1N7B 2MBJ 1MDG 6JKN 2AWE 4M2Y 4NLN 4NM1 4M47 4NLZ 4NLK |
| 35G | 1BHN 2K31 6MZB 3DBA 2OUU 5BV6 |
| PCG | 4KL1 3DYN 4Z07 1BE4 4MUV 2Q0A 5H3O 2GX5 4N9I 6CJT 5E16 1Q3E 5H5O 3CL1 1MC0 5KJZ 4QXK 6HQ7 1RL3 3OD0 3DYQ 4KU7 4KG1 5C8W 3DYL 4OFG 4D7S |
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.