(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 25A
File name: alatis_output_compound.sdf
|
Formula: C30H38N15O19P3 Compound mass: 1005.6316999999988 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.45
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [17, 20, 29, 61, 11]
Fragment all atoms: [17, 84, 47, 99, 20, 87, 63, 29, 90, 44, 61, 11, 81, 1, 68, 69, 57]
-
C5H7N1O4
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [18, 21, 30, 62, 12]
Fragment all atoms: [18, 85, 48, 100, 21, 88, 64, 30, 91, 45, 62, 12, 82, 3, 72, 73, 59]
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [16, 19, 28, 60, 10]
Fragment all atoms: [16, 83, 46, 98, 19, 86, 49, 101, 28, 89, 43, 60, 10, 80, 2, 70, 71, 58]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 25A | 4G8L 1WDY 3PWK |
| LQJ | 6O6Z 6O6Y 6O70 |
| A23 | 4ATO 3B4A 2HO6 2XDB 4PLX 2XD0 3IIN 3BO3 4RMO 2H0S 1M5V 3HHN 4P5J 2HO7 6OV0 4NYD 4NYB 2HOJ 4NYC 1U6B 1D4R 2GCV 3BO2 3R1H 2GJW 3R1L 4NYG 2H0W 1JID 2XDD 2GCS 3T4B 6UFH 2H0X 1JBR 3BO4 1ZZN |
| ACK | 5ZSN 2IVS 6O70 6O6Y 2YPE |
| A2P | 3JQP 4PEH 1O0O 2IYP 3JQQ 2OK7 1FND 4AJC 1FNC 4WDF 2GZ2 1H1H 4AJS 2VNI 4R3W 4WDG 3PWS 5JH2 1HI3 4YE2 6O0W |
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.