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v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Submission ID: UBR
File name: alatis_output_compound.sdf

Formula: Br1C9H12N2O8P1
Compound mass: 387.07749999999993
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.43


List of identified carbohydrate fragments:

  • C5H8N1O3
    Fragment probability: 1.00
    Fragment mass: 130.1216
    Fragment main chain atoms: [5, 6, 20, 7, 1]
    Fragment all atoms: [5, 27, 13, 31, 6, 28, 3, 25, 26, 19, 20, 7, 29, 12, 1, 22, 23]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
UBR
BRU2H05
1O27
3HOZ
3VAL
1DP7
4I2A
1I3W
1D9R
2AVJ
1GQU
6IYQ
1UNM
3VAG
5VBJ
1R71
1J6S
2W7N
2JA7
2OBZ
1K8P
4E10
1CS7
3VAJ
1WTP
1UNJ
1A35
4RIP
6TZR
5SWM
1KDH
1SM5
1D3R
2VUM
1FYL
4XNO
2FCC
5W1Z
3I4N
3OH6
1AWC
4BY7
3HOW
1DA1
2AF6
4A3K
5MVL
4NOD
3VAH
3IL2
2W36
3OH9
4TU7
3LWP
4A3M
344D
3HOU
3VWB
3VAF
1DCR
4A3J
4A3B
2JA6
3HOX
4A93
4G7Z
1JXL
1ZET
1AIO
1P1Y
4P5B
5OT2
3QXR
5YTZ
3BS1
5EV1
3TQ6
3PO2
1JPQ
3VAK
4A3D
4TU8
4A3C
3VAI
1K3X
4BXX
3GDD
115D
366D
1IHA
3PO3
3KDE
2JA5
4A3F
1FN1
3OGD
4BY1
3I4M
4A3G
3VAM
3QSC
2GPX
4TU9
3H40
1P54
5EV2
3HOY
4V1M
2JA8
3H4B
4A3E
4A3I
165D
2ORF
2ORG
5EV3
2DLJ
3HOV
3H4D
4A3L
5EV4
5BU406D
1F1T
2FD0
2AO5
3BNO
3BNR
3BNS
4P5A
2B63
3BNQ
4X4T
2FCY
1KH6
2OEU
2ANR
3P59
2AZ2
5XWG
2AZ0
3I5Y
2FCZ
3TD1
2R20
2R1S
3LWO
2FCX
3TD0
3O8C
1RLG
4P3U
1ZCI
3ZD5
1JZV
3O8R
2JLT
1Y3S
2PN4
1JID
5VJB
2R21
2BU1
3BNT
2PN3
2GOZ
1Y3O
5V1K
5UX3
2QCG
1YXP
4P3T
3IBK
3MEI
3LOA
3S2D
1Y90
4P3S
1KFO
DU
UMP3TRN
3N0C
2AAZ
1JUJ
3DL6
3CL9
4AO5
4GT9
2YFC
3AH5
4FOX
6A2K
4FQS
1BPJ
5MQJ
4EIL
5HX1
1SNF
2YAZ
4KYA
4KY4
3K2H
3IHH
5NOO
2G8M
1TSX
1JMG
5X66
3QG2
3G4A
4E5O
6A2N
1TSD
5X5Q
6KPR
6PF5
6AOI
1Z4I
5X67
6QXH
4EB4
1O26
1SEJ
1KCE
6QYA
2BSY
2KCE
4XSD
1AXW
1JMF
2WE1
4ECK
6PF3
1VZB
6N1S
3HJ3
4GTD
1JU6
4G9U
229D
1HVY
1O25
6PF4
2JAR
6OJV
3TRL
5X69
2OIP
2WE2
3DG8
1TVU
3DL5
2A9W
3QJ7
4GTA
6MAO
6OJU
2G89
4H0U
6A2M
1JTQ
2TSR
6KOT
1J3J
1J3I
1NJB
3BZ0
3N3Y
6GKO
6PF6
5T7O
5BY6
5X5D
3INV
5HS3
1TVW
4IQQ
1JTU
5IOT
1J3K
3F4F
1QZF
6N1T
1NZB
5IFY
4ISK
1CI7
1R2Z
1I00
2BBQ
6A2L
5HZZ
3N0B
5CCO
1SEH
4DLC
6AOG
2QCH
3TTA
6A2P
1JMI
5I0M
1JUT
3HB8
3UM5
3G4C
6CDZ
1JMH
1DNA
4DL8
1KZJ
3NRR
5ARK
3QGT
3JSU
2G8D
1LCA
1ZPR
1JG0
1AIQ
4IRR
3BYX
1BQ1
1Q3U
1BID
1RTS
5T0L
4GTB
1TVV
2G8O
1VZA
6KY9
6AOH
1F7K
2TSC
2OL1
4ISW
2G86
1F7N
5IOS
1LCE
1VZE
1KZI
6A2O
1TRG
3TQ3
4GTF
1NCE
1OUQ
3TSL
4DPD
3DGA
1SYN
1F28
3IK1
3TPY
1BP0
5H3A
6KZ6
5H39
1Q3V
2TDM
2G8A
3UM6
6KP7
4LRR
3TQ5
4DQ1
1BP6
2YFD
1TDC
3TS6
5I0J
2WE0
3C06
1THY
1TSV
2VET
1TSY
3ZF6
3BNZ
3IK0
1NJD
3IJZ
3TQ4
3C0A

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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.

Contact:

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