Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: Au₁
Compound mass: 196.9665
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
AU	6IB3 1IO4 6RVV 6RVW 6IB4 2PQR 5GU2 4B8B 1G58 4AC6 3VR0 1LJ2 3K3F 4ACL 2YAU 2VWI 1A8D 5CVL 6CTD 5GU1 5IX6 4CBQ 3K1L 4LGK 5JJO 3HP3 5Z8S 6SEW 3H4K 5Y0Y 6IQ4 3P65 5GU3 3SWM 5Z91 4A65 2B8J 6ENV 6SEU 1A79 4CCR 3K3G 2Z7J 6SET 3M6E 1YVL 6IRD 3SZC 4Y2M 1UN1 5E5F 1UT7 1RIF 1Q07 4XI2 2WZ7 6FX8 6SEZ 4LFP 6SEX 5GU0 1YD9 2IA0 6I9Y 1A52 6ENW 3L47 2OAR 6RJV 4LFX 2VYF 3ES3 5W1L 5LYS 1H9T 3ZUU 6FX9 6GRW 4OOT 1U9L 3P64 4QY9 3P4Z 2AAQ 1W1D 4M2J 1E3B 4ZFP 5Z8J 4Y2I 4MXF
AU3	3P68 3P66 3P64 3H7G 3P65 2OIJ 2B8J 1N8N 3P4Z
AUC	3ODM 4OVB 1HUG 2XPI 1E3U 2PK8 4ZGH 2WZ7
FPO	2SKC
AUF	5DNN

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).