(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2GO
File name: alatis_output_compound.sdf
|
Formula: C55H70N4O6Zn1 Compound mass: 948.5546999999968 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.24
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]
-
C2H3O2
Fragment probability: 0.97
Fragment mass: 55.0552
Fragment main chain atoms: [55, 64, 12]
Fragment all atoms: [55, 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 |
| 2GO | 4N7L 4N7K |
| ZEM | 1ML2 |
| ZNH | 2B11 1I55 2K78 4MEC 1U75 4MXK 2B10 2BCN 3ASE 1I54 1YGD 2B0Z 1U74 2B12 4MXL |
| ZND | 4TWV 4TWU |
| PHO | 5E79 3JCU 6KAD 4TNJ 4YUU 3ARC 4PJ0 5ZZN 6JLL 1FE1 4V82 4TNI 6KAF 6DHO 4IXR 3WU2 5MX2 5E7C 5XNL 5KAI 6J40 4FBY 5TIS 3PRQ 4PBU 6JLM 5KAF 6J3Z 5V2C 6JLU 6DHE 6DHF 1S5L 4TNK 6JLJ 3A0H 6DHG 4IXQ 5WS6 4UB6 1IZL 5WS5 3BZ2 6DHH 4RVY 2AXT 6JLN 6J3Y 4V62 5MDX 5B5E 1W5C 5XNM 5GTI 5H2F 6JLK 6KAC 4UB8 5B66 6JLO 3BZ1 1ILX 3A0B 6JLP 3KZI 4Q54 6DHP 4IL6 5GTH 4TNH 3PRR |
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.