(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B4P
File name: alatis_output_compound.sdf
|
Formula: C20H28N10O19P4 Compound mass: 836.3859999999988 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [12, 14, 20, 46, 8]
Fragment all atoms: [12, 65, 32, 75, 14, 67, 34, 77, 20, 69, 30, 46, 8, 63, 2, 56, 57, 44]
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [11, 13, 19, 45, 7]
Fragment all atoms: [11, 64, 31, 74, 13, 66, 33, 76, 19, 68, 29, 45, 7, 62, 1, 54, 55, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| B4P | 3A74 2C9Y 2C05 2ZXF 5YZX 6F2Y 3RQX 2E20 3L2B 2E1Z 2ZT5 3RSF 3LOO 3I7V 4I5V 6J64 2C95 2XJC 6J65 3BHO |
| AP5 | 1Z83 4NU0 2QAJ 3H86 2RGX 2ORI 1ZAK 5YCD 3X2S 2P3S 5YCB 1P3J 5XRU 5YCF 4MKH 6HAP 4X8L 5X6L 5YCC 3DKV 5X6J 1E4Y 1AKY 5EJE 3DL0 4TYP 5G3Z 1AKE 4MKG 4QBG 3KTA 1ZIO 3HPR 3HPQ 4W5J 4TYQ 4QBF 1E4V 3FB4 4X8O 2OO7 3OTX 4MKF 3RRJ 6HAM 3RQ8 4I2I 5X6K 2EU8 2OSB 5X6I 3BE4 5G41 4QBI 5XZ2 2AKY 1ZIN 1ZIP 4QBH 2BZZ 6J5S 1S3G 3AKY |
| AQP | 4FWN 2OV4 |
| 5FA | 5XD2 5XD1 1VC8 6PVV |
| B6P | 3RQH |
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.