8HJH

Crystal structure of glycosyltransferase SgUGT94-289-3 in complex with SIA, state 3

  • Classification: TRANSFERASE
  • Organism(s): Siraitia grosvenorii
  • Expression System: Escherichia coli
  • Mutation(s): No 

  • Deposited: 2022-11-23 Released: 2024-05-29 
  • Deposition Author(s): Li, M., Zhang, S., Cui, S.
  • Funding Organization(s): Chinese Academy of Sciences, National Natural Science Foundation of China (NSFC), CAMS Innovation Fund for Medical Sciences (CIFMS)

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.76 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.182 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history. 


Literature

Structural insights into the catalytic selectivity of SgUGT94-289-3 towards mogrosides

Cui, S., Zhang, S., Wang, N., Luo, Z., Su, X., Ma, X., Li, M.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
glycosyltransferase
A, B
459Siraitia grosvenoriiMutation(s): 0 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
M0O (Subject of Investigation/LOI)
Query on M0O
Download Ideal Coordinates CCD File 
D [auth A],
I [auth B]		(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
C54 H92 O24
XJIPREFALCDWRQ-QJBLTWLVSA-N
POG
Query on POG
Download Ideal Coordinates CCD File 
C [auth A],
E [auth A],
G [auth B],
J [auth B]		(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL
C21 H44 O8
OWRNLGZKEZSHGO-QAWAPDBNSA-N
UDP (Subject of Investigation/LOI)
Query on UDP
Download Ideal Coordinates CCD File 
F [auth A],
K [auth B]		URIDINE-5'-DIPHOSPHATE
C9 H14 N2 O12 P2
XCCTYIAWTASOJW-XVFCMESISA-N
TRS
Query on TRS
Download Ideal Coordinates CCD File 
H [auth B]2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
C4 H12 N O3
LENZDBCJOHFCAS-UHFFFAOYSA-O
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.76 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.182 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 78.255α = 90
b = 76.795β = 92.629
c = 82.11γ = 90
Software Package:
Software NamePurpose
Blu-Icedata collection
PHENIXrefinement
autoPROCdata processing
Aimlessdata scaling
PHENIXphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History & Funding Information

Deposition Data

Funding OrganizationLocationGrant Number
Chinese Academy of SciencesChinaXDB27020106
National Natural Science Foundation of China (NSFC)ChinaU20A2004
Chinese Academy of SciencesChina#YSBR-015
CAMS Innovation Fund for Medical Sciences (CIFMS)United Kingdom2021-I2M-1-071

Revision History  (Full details and data files)

  • Version 1.0: 2024-05-29
    Type: Initial release