(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AKR
File name: alatis_output_compound.sdf
|
Formula: C3H4O2 Compound mass: 72.06250000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.67
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H4O2
Fragment probability: 0.67
Fragment mass: 72.0625
Fragment main chain atoms: [3, 2, 1]
Fragment all atoms: [3, 4, 5, 9, 2, 8, 1, 6, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AKR | 4PH9 5NNS 4S01 5Y8O 4S00 5Y8J 5F19 3MDL 5F1A 5IKQ 4E1G 3HS6 6P0X 5JSR 5Y8G 5JVY 5Y8H 3KRK 1VM1 3HS7 3TZI 4IJI 5Y8K 5JVZ 3QH0 5Y8P 4KEM 5Y4K 5FDQ 3HS5 5Y8M 6ITY 6A2T 5GXD 5UUP 5Y8N |
| BEO | 6HJI 1LFO |
| FMR | 4APB 1UXH 1UXI 2E6D 3TQ0 3P4P 1UXG 2VD6 2PTQ 2CGO 3R11 2BS2 3VRB 3SN0 2EEO 1QLB |
| DHA | 2KTO 2L2Y 1W9N 1WCO 2L2X 6QYU 2MH5 2L2Z 2L2W 1MQZ 6MXF 1MQY 2JQ7 1QOW 3JSK 1MQX 6QYW 2KTN 4HP2 4MXI 5OE7 1OLN 1E9W 5D8H 3FPZ 2G5Z 2ZJP 4OKF 2G2S 3CF5 1LK9 6NDT 4FN5 |
| MAE | 4L08 2D61 1TOK 2CST 1YAA 1BKG 1ASA 1AMR 2IPO 1ARI 1QIT 3QUS 1AY5 1AHY 1K7H 1ASM 1QIR 4GIS 1ASB 4FQ5 1ASG 1ASD 1AOG 1B4X 4FGM 3PZX 1QIS 3QB6 1GXF 1IX7 1ASE 2D7Z 5KTR |
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.