(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HAS
File name: alatis_output_compound.sdf
|
Formula: C54Fe1H64N4O6 Compound mass: 920.9515999999971 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 32]
Fragment all atoms: [2, 67, 68, 69, 32]
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C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [3, 32]
Fragment all atoms: [3, 70, 71, 72, 32]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [4, 33]
Fragment all atoms: [4, 73, 74, 75, 33]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [5, 34]
Fragment all atoms: [5, 76, 77, 78, 34]
-
C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [6, 35]
Fragment all atoms: [6, 79, 80, 81, 35]
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 10]
Fragment all atoms: [1, 65, 66, 10, 91]
-
C4H5
Fragment probability: 0.31
Fragment mass: 69.1246
Fragment main chain atoms: [15, 32]
Fragment all atoms: [15, 100, 11, 92, 93, 16, 101, 102, 32]
-
C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [17, 33]
Fragment all atoms: [17, 103, 12, 94, 95, 18, 104, 105, 33]
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C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [19, 34]
Fragment all atoms: [19, 106, 13, 96, 97, 20, 107, 108, 34]
-
C4H5
Fragment probability: 0.31
Fragment mass: 68.1167
Fragment main chain atoms: [21, 35]
Fragment all atoms: [21, 109, 14, 98, 99, 22, 110, 111, 35]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HAS | 4G7Q 4G70 3QJT 3S3B 6HWH 3S3D 1EHK 1XME 3QJR 4G7R 3QJV 3EH4 4N4Y 4FAA 3QJQ 4FA7 3S39 4F05 4GP4 3S8G 4G7S 2YEV 4G71 3EH3 3QJS 4G72 3QJU 2QPE 4ESL 3S3A 4GP8 3S38 3S3C 4GP5 5NDC 3S33 3S8F 3BVD 4EV3 2QPD 3EH5 |
| FMI | 1S73 1SDQ 1SBM |
| HEO | 1FFT |
| DHE | 1HJ5 1QKS 1N90 1H9Y 1GQ1 1HJ4 1N50 1AOM 1NIR 1GJQ 1E2R 1AOQ 1NNO 1DY7 1N15 1BL9 6RTD 1H9X 1HCM 5GUW 1HJ3 1HZU 1HZV 1AOF |
| HEA | 5XTH 2EIJ 3X2Q 5XTI 3OM3 6NMP 3AG3 3OMI 5IY5 3OMN 6ADQ 6CI0 5X19 2EIM 2DYR 5J4Z 3AG4 3ABK 3FYE 3AG2 5J7Y 3FYI 3DTU 6GIQ 2Y69 1OCZ 3ASN 1V54 6JY4 2EIL 2GSM 1M56 3AG1 6PW0 5XDQ 1OCO 5WAU 2DYS 5ZCO 5B1B 3WG7 3HB3 1M57 1OCR 6J8M 3ASO 3OMA 3ABM 6JY3 2ZXW 1OCC 5B1A 2YBB 6HU9 5ZCP 5W97 5WEH 2EIK 5GUP 3ABL 5B3S 5Z86 1QLE 5Z85 1V55 5XDX 6NMF 2EIN 5X1F 5GPN 2OCC 5ZCQ 5Z84 5X1B 6PW1 3EHB 6NKN 5Z62 5LUF 1AR1 |
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
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