(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CRE
File name: alatis_output_compound.sdf
|
Formula: C15H24 Compound mass: 204.3501000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.20
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [2, 12]
Fragment all atoms: [2, 18, 19, 20, 12]
-
C2H2
Fragment probability: 0.25
Fragment mass: 54.090199999999996
Fragment main chain atoms: [1, 12]
Fragment all atoms: [1, 16, 17, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CRE | 5IK6 |
| ION | |
| 6BW | 5IKH |
| FAR | 5LNF 5ZHX 5DHK 1A0R 6J8V 5TB5 3T5G 1KZP 3T5I 1KZO 6K1Z 5F2U 3Q79 2H6F 1LTX 5FR2 5V35 4BG6 5U9I 2H6H 5TAR |
| GER | 5E8F 4FP4 1N4R 1N4Q 2BCG 1N4S 5U9J 1VG0 1N4P 1HH4 4F38 2H6G 2H6I 3DSV 1LV0 3DSW 1UKV 1DOA 3DSX |
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.