(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 0TD
File name: alatis_output_compound.sdf
|
Formula: C5H9N1O4S1 Compound mass: 179.19390000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.84
- Compound probability: 0.82
List of identified carbohydrate fragments:
-
C4H4N1O4
Fragment probability: 0.84
Fragment mass: 132.0945
Fragment main chain atoms: [4, 2, 3, 5]
Fragment all atoms: [4, 8, 7, 19, 2, 15, 6, 3, 16, 5, 9, 10, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0TD | 4DV2 4DR7 6QNQ 5J3C 5UQ8 4DUY 5FDV 6N9E 6NDK 5CZP 6CZR 6FKR 4DR4 5F8K 5DOX 6OSQ 4Y4O 6UO1 5WIT 5J4D 5V8I 6Q98 6ORE 4DUZ 6B4V 4Z3R 4DR3 4LF8 5WNV 6CFJ 4ZER 6CAE 6HRM 4DR6 5J4C 6OF1 6CAO 5DFE 5DOY 5MDW 5WNP 5WNR 4LF5 4DV7 6BOH 4LFC 4Z3S 4LF4 4JI1 6N9F 5WNT 6CAR 6Q9A 6CFK 6O97 5J30 6BOK 4LFB 4JI0 6QNR 4NXM 5VP2 4JI6 5MDZ 6C4I 6CFL 4LFA 6OSK 6ND5 4DV4 5FDU 6ND6 5WNU 4DV0 4DV6 4X65 4JI5 5WNS 4DV1 5WNQ 4Y4P 4LF9 6Q97 6ORL 5J4B 5WIS 4DV3 6OST 4DV5 5W4K 6CAS 4JI4 4X62 5MDV 4NXN 4Z3Q 6CAQ 4X66 4DR5 4DR2 5MDY 4DR1 5UQ7 4X64 6CAP 5BR8 4LF7 4KVB 4LF6 |
| D2T | 4YBB 6I7V 5J7L 5J88 5ME1 5JC9 5J91 5IT8 5J8A 5J5B 5ME0 5IQR |
| 1ME | |
| CML | 2RI2 2RHZ 2RHY 2RI5 2RI3 2RHU |
| 060 | 4JNA |
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.