(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TEC
File name: alatis_output_compound.sdf
|
Formula: C16H31N1O6 Compound mass: 333.4192000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.70
List of identified carbohydrate fragments:
-
C6H10N1O5
Fragment probability: 1.00
Fragment mass: 178.16270000000006
Fragment main chain atoms: [14, 15, 13, 16, 23, 11, 19, 47, 52, 20, 48, 53, 49, 21, 54]
Fragment all atoms: [14, 15, 13, 46, 17, 16, 23, 11, 45, 10, 43, 44, 22, 19, 47, 52, 20, 48, 53, 49, 21, 54]
-
C4H6O2
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [10, 22, 12]
Fragment all atoms: [10, 43, 44, 22, 12, 9, 41, 42, 8, 39, 40, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TEC | 4Q38 |
| 9R2 | 5OCE |
| 70E | 5L2J 5L2K |
| T6D | 6MNA |
| DGD | 4PBU 6J3Y 5MX2 4TNK 5H2F 1RWT 3BZ2 4V82 4V62 6JLL 3A0H 5XNL 4YUU 6JLO 5B5E 3KZI 3WU2 6IJJ 4UB8 6J3Z 2AXT 4IXQ 6DHH 6DHG 5E7C 6DHP 4PJ0 5XNM 6DHO 6JLK 5GTH 6KAF 1PPR 4FBY 5WS6 5KAF 6J40 5KAI 4IL6 6JLU 4Y28 5GTI 5ZZN 4TNH 3JCU 3A0B 4TNI 6DHF 6KAD 6JLM 5B66 4TNJ 3PRR 5V2C 6DHE 6IGZ 6KAC 6IJO 3ARC 5E79 5OY0 3PRQ 2BHW 6JLJ 6JLP 4UB6 6JLN 4IXR 4Q54 5L8R 5TIS 4RVY 3BZ1 2X1Z 4RKU 6JO6 4XK8 6JO5 5ZGH 3V3C 2C9E 5WS5 6A2W 2X21 2X20 5ZGB 5ZJI |
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.