(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6A4
File name: alatis_output_compound.sdf
|
Formula: C17H32O4P1S2 Compound mass: 395.53610000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C4H6O2
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [14, 19, 17]
Fragment all atoms: [14, 52, 53, 19, 17, 13, 50, 51, 12, 48, 49, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6A4 | 5ID7 5ID9 |
| PC5 | 1P6E |
| PG8 | |
| PGT | 2HHK 4C7R 4PHZ 4OPC 3RG1 5AZB 3MTX 5AZC 4JRB 4DOJ 6MI7 6TYI |
| LHG | 6KAD 6DHP 4PJ0 5ZF0 6IJO 2BL2 5OY0 4UB8 2CYD 6A2W 6IJJ 5B5E 4RVY 6DHF 1JB0 4XK8 5Y5S 5XNL 2DB4 4YUU 6PGK 6PFY 5LEG 6DHO 6JO5 6J3Y 4L6V 4FBY 5V2C 1RWT 6JLK 6KAF 5MX2 4LCZ 5GTI 4FE1 4IXR 3A0H 3JCU 6DHE 3WU2 5E7C 6J3Z 5KAF 4TNK 6JEO 6JLM 6JLU 5WS6 6IGZ 5XNM 5B66 3PCQ 6DHG 5GTH 6JLN 5XNO 4UB6 5WS5 3ARC 6NWA 5L8R 6JLJ 5ZZN 4TNH 6JLO 5XNN 4PBU 6KAC 4IXQ 5KAI 6JO6 4TNI 6K61 2AXT 3KZI 4V82 5TIS 6J40 5H2F 4V62 6JLL 6DHH 5ZGH 4Q54 4RKU 5ZJI 4IL6 3BZ1 6JLP 5ZGB 4Y28 3BZ2 5Z1N 5E79 4TNJ 2BHW 6HQB 3A0B 5Z39 3PRR 4KT0 6NT3 3PRQ 6NT4 |
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.