(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 37H
File name: alatis_output_compound.sdf
|
Formula: C17H27N9O5 Compound mass: 437.4525000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.32
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [11, 12, 15, 31, 9]
Fragment all atoms: [11, 45, 27, 56, 12, 46, 28, 57, 15, 47, 26, 31, 9, 44, 3, 36, 37, 7, 42]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 37H | 4QQK |
| GJV | 5K8W 5FWD |
| 4IK | 4IKP |
| SFG | 1AQJ 5GM8 6JKI 4F86 4ONQ 2XVA 3AXS 5TWK 4X60 5DXA 5WWR 4C03 2ZBR 2HV9 1XDU 5YNB 5DX1 4YVJ 5ZVH 4YVH 3EPP 5DX8 6OX0 5DWQ 5WYR 3RU0 4PYL 6PBD 1YFL 3HA5 6BDY 5YLT 3A4T 2YX1 5EMK 2H2J 4C04 3UJ8 5EMJ 5F8F 3QWW 4YVK 5DXJ 6I3D 3LV2 2XYR 6K0W 3SW9 3CBP 5MRK 5HR4 4YVI 5DX0 3EMD 5W7S 5YNP 3TM5 6GEW 2Y1W 4RTJ 5IS6 3GX2 3SWR 3CJR 4OX9 3BBH 3G2Q 3ELD 4ONJ 4R8S 5YF1 4RTO 5G02 5LT8 3LKZ 1QAQ 1NW6 5C9Z 3PDN 5EMM 2YXL 4RTL 3N71 5YNN 5OUF 4P7K |
| 6RE | 5K8V |
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.