(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KO1
File name: alatis_output_compound.sdf
|
Formula: C8H14O9 Compound mass: 254.19080000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C8H13O8
Fragment probability: 1.00
Fragment mass: 206.14970000000008
Fragment main chain atoms: [3, 4, 6, 8, 17, 5, 21, 11, 27, 22, 12, 28, 24, 13, 29]
Fragment all atoms: [3, 4, 6, 8, 7, 14, 15, 30, 16, 31, 17, 5, 23, 2, 20, 1, 18, 19, 10, 26, 21, 11, 27, 22, 12, 28, 24, 13, 29]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 73.07039999999999
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 18, 19, 9, 25, 2, 20, 10, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KO1 | 2R23 |
| KDM | 2XZI |
| KDN | 2WYP 4HGO 6S0F 2V4C |
| KDO | 3V0W 3I02 1FCP 3T65 1QJQ 3HZY 4HGW 1QKC 2FCP 1Q9Q 5FVN 6C5K 4C83 3T4Y 6BPL 6C5H 4G8A 3FXI 1Q9V 3K8D 3DUU 4RBP 4UMF 6DFE 1QFG 3OKO 3DV6 3PHQ 3DUV 2R2B 3IJY 3OKN 3SY0 3DUR 1Q9R 3IJS 1Q9W 1FI1 3OKK 1Q9T 1QFF 4CU4 6C5J 3HZM 2R1Y 4M7J 3DV4 3T77 3IKC 5TV4 5NUR 3DUS 3OKL 4PF6 6BPP 2GRX 3HZV 5W7B 4HGP 3I6B 3HZK 3OKD 4UME |
| ADA | 2O0V 2NTP 1GXO 2O17 4YZ0 3B8Y 2NTQ 4N8Y 2NT6 2NZM 3ZSC 4Z03 2EWE 2O04 4MIJ 4YZX 6OJL 4YZQ 2NSP 2UVH 5AMV 3VMW 2NTB 3KRG 2NST 2Z8S 5OLR 2V8K 5XQO 2NT9 4YZA 4PR7 5OLS 2UVJ 6NCX 6OJK 4EW9 4Z06 2O1D 6HZG |
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.