(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BCL
File name: alatis_output_compound.sdf
|
Formula: C55H74Mg1N4O6 Compound mass: 911.5012999999966 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.29
List of identified carbohydrate fragments:
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C6H7O2
Fragment probability: 0.46
Fragment mass: 69.0817
Fragment main chain atoms: [26, 65, 47]
Fragment all atoms: [26, 127, 128, 25, 126, 33, 65, 47, 24, 124, 125, 23, 122, 123, 61]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [26, 25]
Fragment all atoms: [26, 127, 128, 65, 25, 126]
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C3H3O1
Fragment probability: 0.42
Fragment mass: 84.1161
Fragment main chain atoms: [26, 25, 33]
Fragment all atoms: [26, 127, 128, 65, 25, 126, 33]
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C5H7O2
Fragment probability: 0.55
Fragment mass: 81.09240000000001
Fragment main chain atoms: [47, 65, 26, 25]
Fragment all atoms: [47, 24, 124, 125, 23, 122, 123, 61, 65, 26, 127, 128, 25, 126]
-
C5H4O2
Fragment probability: 0.40
Fragment mass: 56.0631
Fragment main chain atoms: [55, 64, 12]
Fragment all atoms: [55, 51, 139, 50, 54, 63, 64, 12, 99, 100, 101]
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C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [6, 33]
Fragment all atoms: [6, 81, 82, 83, 33]
-
C2H3O1
Fragment probability: 0.62
Fragment mass: 39.0558
Fragment main chain atoms: [11, 38]
Fragment all atoms: [11, 96, 97, 98, 38, 60]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BCL | 1AIJ 4JCB 4V9G 6MEZ 4V8K 5B5N 1LGH 1PYH 4JC9 5M7J 3WMM 2J8D 1EYS 1FNP 3EOJ 5B5M 3DTS 1RVJ 5Y5S 1Z9J 1IJD 4BCL 1E14 2FKW 3WMN 4HBH 2UWV 1RZZ 5YQ7 2GNU 3I4D 5LCB 2HIT 1L9J 5LRI 5M7K 5H8Z 1Z9K 1JH0 1DV3 2HHK 1RY5 3WMO 2UWS 2BNS 2GMR 3ZUW 1PST 4TQQ 1MPS 2BOZ 1NKZ 2JIY 4CAS 1PCR 1L9B 4RCR 2UXL 2UXK 2UXJ 2UWU 4H99 1RQK 1F6N 3DSY 5LSE 2UX3 1DS8 2UXM 2HJ6 2UX5 1S00 1QOV 1E6D 2HG9 1KZU 3DTA 1JGY 1JGX 1RZH 3VDI 2J8C 6Q53 3DUQ 3OEG 1M3X 1OGV 3ENI 3BSD 4IN6 4H9L 2UWT 2JJ0 1UMX 1AIG 1YF6 4IN5 2HG3 3V3Z 1PSS 1RG5 1YST 1RGN 3DU2 2RCR 4LWY 5V33 1JGZ 1FNQ 1DV6 4HBJ 3DTR 1JGW 2HH1 2BNP 1K6N 3ZUM 4IN7 2WX5 5M7L 3V3Y 3DU3 1KBY 1K6L 2UWW 2X21 2UX4 |
| AOH | 5V8K |
| SH0 | 2V4J |
| GBF | 5V8K |
| GB0 | 5V8K |
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.