(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RCC
File name: alatis_output_compound.sdf
|
Formula: C35H38N4O7 Compound mass: 626.697299999998 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.40
- Compound probability: 0.20
List of identified carbohydrate fragments:
-
C5H4O2
Fragment probability: 0.40
Fragment mass: 56.0631
Fragment main chain atoms: [35, 46, 7]
Fragment all atoms: [35, 30, 80, 29, 33, 45, 46, 7, 64, 65, 66]
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [2, 9]
Fragment all atoms: [2, 50, 51, 9, 69]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RCC | 3AGA 3AGC |
| PVG | 3VV4 |
| PVN | 5Y6P 2M7V 2J96 4GLQ |
| PEB | 5Y6P 6KGX 1XF6 5AQD 5FVB 1B8D 5NB4 4LMX 2VJH 1QGW 5NB3 1XG0 3V58 3V57 1F99 2BV8 1PHN |
| BLA | 2UUM 5F6Z 3G6O 3NHQ 2X9I 3C2W 2X9J 5B3V 4S21 3AJG 4EOC 1KTP 1B33 4GPH 1S8C 4EHO 4I3B 6PLE 5VIQ 5ZOH 2UUN 2VGR 2X9O 5EZ2 3BRP 4R6L 4GW9 4EOE 5AKP 1BVD 2UUL 4GPC 3NOT 3KVS 2VCK 5B4I 2C7J 3F0M 5UYR 5HSQ 4I3D 4GPF 4L1E 1HE2 1F99 6HRK 5OY5 5B4H 3NOU 1EYX 5I5L 4R70 3NB9 5C5K 4RPW 1J2C 4I3C 2VUE 3F0L 3I95 3IBR 1BVC 2D1E 2C7L 5B4J 5BTQ 3NOP 4EOD 4QCD 4RQ9 5VIK 2C7K 3NB8 1ZTU |
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
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- 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.