(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KSA
File name: alatis_output_compound.sdf
|
Formula: C27H21N3O5 Compound mass: 467.4718999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C5H6O3
Fragment probability: 0.60
Fragment mass: 72.06250000000001
Fragment main chain atoms: [25, 34, 2]
Fragment all atoms: [25, 27, 11, 26, 50, 51, 33, 56, 32, 34, 2, 39, 40, 41]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KSA | 4KIK 1R0P 4WSQ 3EQF 5M5A |
| STO | |
| STU | 4REW 3ZEW 5E8X 1QPJ 1Q3D 1YHS 2OIC 2NRY 5EZV 1QPD 3P86 3D7T 4QMY 2Z7R 3S95 3A60 4QFR 1NVR 4BF2 3PPZ 1E8Z 4FR4 3CKX 1WVY 3A4O 2GCD 4U97 6C9J 5KQ5 4ERW 5ISO 1BYG 1SM2 1XJD 1U59 5LOH 3CBL 5NG2 6E4W 3A61 6B1U 2HW7 5OOR 4QFS 3CD3 4C34 4U9A 1XBC 6E4T 3HMO 3BKB 4CFF 4YZC 1AQ1 1OKY 4MVF 2ITU 2Y94 5E8Y 4RER 2BUJ 4QFG 1STC 3FME 4CFE 1NXK 2YN8 3A62 2ITQ 5E8W 5UFU 3LCS 2PZY 6C9F 5WNL 6E4U 2CLQ 1SNU 6C9G 4CFH 5VED 2DQ7 4EZ7 4RLO 6B2E 6C9H 2ITW 5T5T |
| SA3 | 1SEU |
| UCM | 1NVS |
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.