(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MEZ
File name: alatis_output_compound.sdf
|
Formula: C5H6O4 Compound mass: 130.0985 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C5H6O4
Fragment probability: 0.70
Fragment mass: 130.0985
Fragment main chain atoms: [4, 2, 3, 5]
Fragment all atoms: [4, 6, 7, 14, 2, 13, 3, 1, 10, 11, 12, 5, 9, 8, 15]
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C2H2O2
Fragment probability: 0.95
Fragment mass: 70.0467
Fragment main chain atoms: [4, 2]
Fragment all atoms: [4, 6, 7, 14, 2, 13]
-
C5H5O2
Fragment probability: 0.45
Fragment mass: 85.08110000000002
Fragment main chain atoms: [5, 3, 1]
Fragment all atoms: [5, 9, 8, 15, 3, 2, 13, 4, 1, 10, 11, 12]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 85.08110000000002
Fragment main chain atoms: [5, 3]
Fragment all atoms: [5, 9, 8, 15, 3]
-
C2H3
Fragment probability: 0.38
Fragment mass: 85.08109999999999
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 10, 11, 12, 3]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CIZ | 5KTS |
| MEZ | 1Y0P |
| MB8 | 4OIP 4OIQ 4MQ9 4OIR 4OIN |
| FMR | 4APB 1UXH 1UXI 2E6D 3TQ0 3P4P 1UXG 2VD6 2PTQ 2CGO 3R11 2BS2 3VRB 3SN0 2EEO 1QLB |
| MAE | 4L08 2D61 1TOK 2CST 1YAA 1BKG 1ASA 1AMR 2IPO 1ARI 1QIT 3QUS 1AY5 1AHY 1K7H 1ASM 1QIR 4GIS 1ASB 4FQ5 1ASG 1ASD 1AOG 1B4X 4FGM 3PZX 1QIS 3QB6 1GXF 1IX7 1ASE 2D7Z 5KTR |
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.