(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DAM
File name: alatis_output_compound.sdf
|
Formula: C4H7N1O2 Compound mass: 101.10360000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.86
List of identified carbohydrate fragments:
-
C3H3N1O2
Fragment probability: 0.50
Fragment mass: 86.06920000000001
Fragment main chain atoms: [4, 3, 1]
Fragment all atoms: [4, 6, 7, 14, 3, 5, 1, 8, 9]
-
C2H1O2
Fragment probability: 0.93
Fragment mass: 71.05460000000001
Fragment main chain atoms: [4, 3]
Fragment all atoms: [4, 6, 7, 14, 3]
-
C2H2
Fragment probability: 0.25
Fragment mass: 71.05460000000001
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 8, 9, 3]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DAM | 1EVA 2NYL 1FJM 2NYM 3FGA 2NPP 6OBU 1EVB 6DNO 5HSV 6OBQ 3AH8 2IE3 6OBR 3DW8 5JPF 2IAE 1LCM |
| MDH | 3EGH 1EVC 1AY3 1EVD 3E7A 2BCD |
| DHA | 2KTO 2L2Y 1W9N 1WCO 2L2X 6QYU 2MH5 2L2Z 2L2W 1MQZ 6MXF 1MQY 2JQ7 1QOW 3JSK 1MQX 6QYW 2KTN 4HP2 4MXI 5OE7 1OLN 1E9W 5D8H 3FPZ 2G5Z 2ZJP 4OKF 2G2S 3CF5 1LK9 6NDT 4FN5 |
| SAR | 1CWC 1L1V 1CYB 2POY 3CYS 3EOV 1UNJ 2RMB 1FJA 5HOY 4HIV 209D 5N0Q 4NTR 3ODL 2RMC 1A7Y 5A0E 1I3W 3ODI 5HOW 1OVF 5V64 4DGC 1CSA 2OJU 4YV9 3M1B 5V65 5HOX 2X2C 4QFU 2D55 1CWM 4NTP 1MNV 3BO7 1CWB 1C5F 5SUT 1DSD 2RMA 3PMP 1CWL 316D 1CYN 4OHZ 1QFI 3T2I 6DO1 3M17 6NNV 1UNM 4FN5 2ESL 6PT2 3T26 5XJM 3L8H 2Z6W 5SUU 1A7Z 1XQ7 1QNG 5N0X 4HY7 6MJG 1IKF 1QNH 5O45 5V63 1CWA 6J0H 173D 1CWO 3QSE 5GWX 1DSC 5HIL 4JJM 1CWF 4OI0 1MIK 1M63 1MF8 6HMZ 2X7K 1CYA 2WFJ 1BCK |
| DMG | 1EL5 5CVD 4E6R 5HIM 1VRQ 1XKP 1X31 3SO5 |
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.