(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CL1
File name: alatis_output_compound.sdf
|
Formula: C55H72Mg1N4O5 Compound mass: 893.4860999999967 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.28
List of identified carbohydrate fragments:
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C6H7O2
Fragment probability: 0.46
Fragment mass: 69.0817
Fragment main chain atoms: [27, 64, 48]
Fragment all atoms: [27, 126, 127, 26, 125, 34, 64, 48, 25, 123, 124, 24, 121, 122, 60]
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C2H3O1
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [27, 26]
Fragment all atoms: [27, 126, 127, 64, 26, 125]
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C5H7O2
Fragment probability: 0.55
Fragment mass: 81.09240000000001
Fragment main chain atoms: [48, 64, 27, 26]
Fragment all atoms: [48, 25, 123, 124, 24, 121, 122, 60, 64, 27, 126, 127, 26, 125]
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C5H4O2
Fragment probability: 0.40
Fragment mass: 56.0631
Fragment main chain atoms: [55, 63, 12]
Fragment all atoms: [55, 51, 136, 50, 54, 62, 63, 12, 97, 98, 99]
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C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [7, 34]
Fragment all atoms: [7, 82, 83, 84, 34]
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C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 13]
Fragment all atoms: [1, 65, 66, 13, 100]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CL1 | 2WSF 2WSC 1QZV 3PCQ 3LW5 2O01 1JB0 4FBY 1S5L 2WSE 2C9E 1Q90 1W5C |
| CL2 | |
| CLA | 4XK8 5XNM 6J40 6JLO 5MDX 3JCU 4V62 6IGZ 4Q54 6DHG 6JEO 6JO5 6HQB 5ZF0 3BZ1 2WSC 5B5E 5XNL 4TNJ 6KAD 4Y28 6JLU 5GTH 6IJO 2WSE 6DHH 2AXT 4TNK 6JLL 6NWA 5OY0 4RKU 6PFY 5ZGH 5WS6 6IJJ 4UB8 5E7C 5L8R 5XNO 5ZJI 4L6V 4FBY 6J3Z 6J3Y 2WSF 6JO6 6JLM 4V82 6FOS 4UB6 5V2C 3A0H 4YUU 1RWT 3PCQ 6PGK 3PRR 3BZ2 5ZGB 3LW5 1W5C 6K61 6JLN 5KAI 4TNI 5H2F 4TNH 1QZV 4FE1 3WU2 1IZL 4IL6 6KAC 1ILX 5MX2 5E79 3PRQ 1JB0 4KT0 4IXQ 5TIS 4RVY 6DHE 2PPS 6KAF 2O01 4PBU 5KAF 5ZZN 6A2W 4LCZ 3ARC 6DHF 5B66 6JLK 4IXR 1S5L 6JLJ 6DHO 5WS5 6JLP 1FE1 4PJ0 6DHP 2BHW 3A0B 5XNN 1C51 5GTI 3KZI 2D2C 1PPR 2C9E 3PL9 1Q90 2DRE 1VCR 2E75 4H13 6GIW 4I7Z 4OGQ 2E74 3IIS 4RI2 6RQF 3IIU 4PV1 2ZT9 1VF5 4H44 4H0L 2E76 |
| CL0 | 4KT0 4RKU 6PFY 6JEO 4Y28 5ZGH 6PGK 6JO5 6NWA 6K61 6JO6 5L8R 5ZJI 5ZGB |
| CHL | 6JO5 6KAC 5XNN 2BHW 5XNM 6KAD 3JCU 5MDX 6IGZ 5XNL 5XNO 1RWT 4Y28 6KAF 5ZJI 4LCZ 4XK8 6JO6 5L8R 1VCR 6GIX 3PL9 2X20 |
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.