(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BU1
File name: alatis_output_compound.sdf
|
Formula: C4H10O2 Compound mass: 90.12060000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H10O2
Fragment probability: 0.62
Fragment mass: 90.1206
Fragment main chain atoms: [3, 1, 2, 4]
Fragment all atoms: [3, 11, 12, 5, 15, 1, 7, 8, 2, 9, 10, 4, 13, 14, 6, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BU1 | 5MED 2HW8 4HX0 4EGW 5JY3 2XAA 4RAK 6PCO 3LAT 2X2U 4ONW 5CFU 2BAB 5EG6 4E5O 4OP4 3Q9H 2B9Y 3OT2 5MKX 4O84 3NZ2 4FHL 4ENF 1M8S 5KK7 4O81 3CED 1VIO 1M8R 3U3Y 5KIJ 6QDJ 6MBG 3S3F 3EYC 4KP9 3T68 3KWO 3U6F 4S27 3K65 1TZP 5D6L 4YWJ 3S3H 5D5A 5D5B 4O83 2RH1 3S3E 3T6M 4S29 2W62 6EKE 5X7D 5KKB 1BK9 6I8V 4S28 5KC9 5ONI 4S25 3U54 3FNK 4TLJ 4U90 1X9D 5FFQ |
| 33D | 3ZVW 2Y5O |
| 1BO | 3S3E 3S3H 1OKX 1OOH 5EL1 3ET2 1YKY 1G4H 3S3F 3B6X 2VDG 5EMU 5MED 5Z3S 2HUU 2HUF |
| IP3 | 1HRN |
| BGQ | 4V1K |
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.