(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9Z6
File name: alatis_output_compound.sdf
|
Formula: C15H28N3O11P1S2 Compound mass: 521.4989999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.62
List of identified carbohydrate fragments:
-
C6H10N1O3
Fragment probability: 0.62
Fragment mass: 130.1414
Fragment main chain atoms: [7, 15, 11, 12]
Fragment all atoms: [7, 47, 48, 29, 15, 1, 2, 33, 34, 35, 36, 37, 38, 11, 51, 20, 56, 12, 21, 17]
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C7H8N2O4
Fragment probability: 0.50
Fragment mass: 200.19140000000002
Fragment main chain atoms: [14, 9, 18, 10, 3, 4, 17, 12]
Fragment all atoms: [14, 24, 25, 58, 9, 50, 6, 45, 46, 18, 10, 19, 3, 39, 40, 4, 41, 42, 17, 12, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9Z6 | 6AIP |
| 9Z3 | 6AIM |
| PNS | 5ISX 2M5R 2FVF 4H2Y 2LKI 2FQ0 2KWM 5JDX 2FQ2 6CY8 2FVA 2K0X 2KR5 5KP7 2LML 2LIW 2N5H 3RG2 5VCB 6U5T 1QJC 5MSV 3GZM 5ES9 4IHH 4IHG 2LL8 4H2U 3NBK 1VLH 4IZ6 4ZXI 5OOM 4H2W 1OD6 6MFY 4H2S 4H2T 4ZXH 5OOL 5LNK 4H2X 6U5V 6U5U 5CZD 6MFZ 6N8E 4BPH 3GZL 4H2V 5KP8 4ZJB 1H1T |
| 5PD | 5EJD |
| PN7 | 2MY5 5WPY 6IHC |
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.