(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HTG
File name: alatis_output_compound.sdf
|
Formula: C13H26O5S1 Compound mass: 294.40650000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.58
List of identified carbohydrate fragments:
-
C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [12, 11, 10, 9, 18, 13, 17, 40, 45, 16, 39, 44, 15, 38, 43]
Fragment all atoms: [12, 11, 10, 9, 37, 8, 35, 36, 14, 42, 18, 13, 41, 17, 40, 45, 16, 39, 44, 15, 38, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SOG | 3WLN 2ZZL 5NX2 2YCY 6A2W 3GNP 2YDV 2YDO 5G53 2YCZ 2VT4 3TT1 1VA5 2YCX 3VI0 3VHZ 1J2Z 3TT3 |
| HTG | 5ZZN 3WU2 6JLL 2PED 5WS6 6JLO 1U19 4XK8 6JLJ 5XHQ 5GTH 4UB8 6JLK 5B5E 6JLP 3EJB 4BEM 4UB6 5V2C 5B66 5WS5 5GTI 6JLM 2BGI 5H2F 3ARC 4IL6 6JLN 6IGZ 3EJE 3EJD 2HPY 2G87 3OAX 2VNJ 2PL7 2PL6 3PL9 2VNH 2VNI |
| IPT | 3T0B 3DYO 3VT2 1KRU 3T08 3MUZ 1LBH 3VDC 1PX4 3VD4 6SEB 1NA0 3I3D 2P9H 5BP5 1JYX 3T2P 1TLF 1NA3 4OUE 3VD9 3OGS |
| TDG | 4OAA 3OYW 1MUQ 1PV7 1A78 1LT5 4JC1 |
| 1LL | 4JCK |
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.