(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4E6
File name: alatis_output_compound.sdf
|
Formula: C16H28 Compound mass: 220.39240000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C4H6
Fragment probability: 0.38
Fragment mass: 41.0716
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 17, 18, 3, 22, 5, 25, 26, 7, 29]
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C6H8
Fragment probability: 0.33
Fragment mass: 53.0823
Fragment main chain atoms: [11, 13]
Fragment all atoms: [11, 35, 9, 32, 7, 29, 13, 38, 15, 41, 42, 16, 43, 44]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4E6 | 3OAX |
| 8CT | 6IGZ 6DHE |
| BCR | 3LW5 6PGK 6DHG 4XK8 1JB0 5L8R 5E79 5OY0 6NWA 5GTH 4L6V 4KT0 5WS5 6K61 6J3Z 2WSE 6IJO 3WU2 6JLJ 3PRQ 5XNM 5WS6 5MX2 2AXT 3PCQ 6IJJ 6KAC 5XNL 6JLM 6JEO 6DHP 4Y28 6DHO 6KAF 1S5L 4UB6 3BZ2 4UB8 5XNO 4V62 3A0H 5ZZN 4TNI 3A0B 5ZF0 6JLO 4IL6 6JLN 6PFY 4H0L 3JCU 4IXR 4YUU 6J3Y 6J40 2WSF 4FBY 2WSC 3ARC 4PJ0 6JO5 5V2C 5ZGH 5ZJI 6DHF 5KAF 5E7C 4V82 6DHH 4RVY 5KAI 4TNH 6JLL 4PBU 6JLK 3BZ1 4FE1 6DHE 5TIS 6JO6 5B66 5B5E 5GTI 4TNK 6FOS 2O01 4RKU 2E74 5ZGB 6JLU 6JLP 4Q54 6KAD 6HQB 3PRR 5H2F 1W5C 4TNJ 4I7Z 1Q90 4IXQ 1IZL 3KZI 5FCY 2D2C 1VF5 4OGQ 2E75 6HUM 2E76 4H13 5XNN 4PV1 6RQF 2ZT9 4H44 |
| AZE | 1FEN 2G7B |
| LSR | 3F8A 3FA6 3F9D 3CR6 |
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.
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- The Open Babel software package is used in the CTPIC source codes.