(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ACR
File name: alatis_output_compound.sdf
|
Formula: C25H43N1O18 Compound mass: 645.6030999999977 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.75
List of identified carbohydrate fragments:
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C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [16, 18, 23, 41, 9, 21, 34, 64, 82, 36, 66, 84, 39, 71, 87]
Fragment all atoms: [16, 18, 23, 41, 9, 57, 4, 51, 52, 28, 76, 21, 69, 44, 34, 64, 82, 36, 66, 84, 39, 71, 87]
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C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [17, 20, 25, 42, 10, 22, 35, 65, 83, 38, 68, 86]
Fragment all atoms: [17, 20, 25, 73, 44, 42, 10, 58, 5, 53, 54, 29, 77, 22, 70, 43, 35, 65, 83, 38, 68, 86]
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C6H10N1O4
Fragment probability: 1.00
Fragment mass: 161.15540000000007
Fragment main chain atoms: [40, 24, 19, 14, 11, 6, 37, 67, 85, 32, 62, 80]
Fragment all atoms: [40, 24, 72, 43, 19, 14, 11, 59, 26, 6, 55, 1, 45, 46, 47, 37, 67, 85, 32, 62, 80]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ACR | 5X7P 3TOP 6AG0 6GNE 3JYR 5X7R 3K8M 1MXD 5CLT 2QMJ 3WEM 1AGM 3WEO 3AIC 5NN8 2ECP 3POC 3PHA 3WEL 3WEN 3W37 1ESW 2OWC 1LF9 5LRB 2ZQ0 1MXG 2F6D 2OWW 5X7Q 4B9Z 4UAC 5CSY 1GAH 1ULV 6FHW 3JZJ 1K1Y 3BC9 5HQA 3ZOA 1KXH |
| IAB | 1XCX |
| QPS | 6GNF 6GNG 2X2I 2QPU 1DED 4BQF 2XFF |
| 3SA | 3K8M 6GXV 1XCW |
| 6SA | 1XD1 |
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.