(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: X81
File name: alatis_output_compound.sdf
|
Formula: C39H74O8P1 Compound mass: 701.970899999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.98
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C3H5O3
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [35, 37, 36]
Fragment all atoms: [35, 117, 118, 45, 37, 121, 47, 36, 119, 120, 46]
-
C4H6O2
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [35, 45, 38]
Fragment all atoms: [35, 117, 118, 45, 38, 33, 113, 114, 31, 109, 110, 40]
-
C6H9O4
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [35, 37, 47, 39]
Fragment all atoms: [35, 117, 118, 45, 37, 121, 36, 119, 120, 46, 47, 39, 34, 115, 116, 32, 111, 112, 41]
-
C6H9O4
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [36, 37, 35, 45, 38]
Fragment all atoms: [36, 119, 120, 46, 37, 121, 47, 35, 117, 118, 45, 38, 33, 113, 114, 31, 109, 110, 40]
-
C9H13O5
Fragment probability: 0.64
Fragment mass: 141.1442
Fragment main chain atoms: [38, 45, 35, 37, 47, 39]
Fragment all atoms: [38, 33, 113, 114, 31, 109, 110, 40, 45, 35, 117, 118, 37, 121, 36, 119, 120, 46, 47, 39, 34, 115, 116, 32, 111, 112, 41]
-
C6H10
Fragment probability: 0.42
Fragment mass: 54.090199999999996
Fragment main chain atoms: [18, 20]
Fragment all atoms: [18, 85, 16, 81, 82, 14, 77, 78, 20, 88, 22, 91, 92, 24, 95, 96]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| X41 | |
| MX7 | 4MX7 6BMK |
| D21 | 5WKG |
| X81 | |
| PGV | 5WAU 3PUV 2EIJ 4V6M 5X1F 3ABL 2DYS 3ASO 3PUW 3AG1 6BR8 5B3S 2ZXW 3ABK 4FMS 2DYR 3J00 3AG2 2Y69 5Z86 5XDX 2EIL 3AG4 3WG7 5ZCQ 3ABM 3X2Q 3PUX 5ZCP 1V54 5IY5 5Y5S 5X19 3RLF 3ASN 5XDQ 6NMP 2EIK 6J8M 2IRV 6JY3 5X1B 5B1A 5B1B 5ZCO 6NKN 6NMF 5Z84 5Z85 3PUY 5W97 2EIN 4KI0 2EIM 1V55 3AG3 6JY4 4KHZ 3PV0 3PUZ 6RQF 6ITC 6BR9 4JBW |
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.