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Harnessing RIBOnucleic acid - Small molecules Structures

Illustration - complex

Complex 8gxc

Legend

Pocket colors by molecule type

 RNA

 Protein

 DNA

These colors appear when a pocket is selected (the structure fades to show the pocket surface). Colors from the molecule-type palette (RNA / protein / DNA).

System information

Experimental technique X-ray
Experimental resolution 2.50
System mass 96.70 kDa
Deposition year 2022
Molecule type RNA/Protein
# RNA entities 1
Organism Streptococcus
RCSB PDB Entry 8gxc
Reference Xu Xiaochen, Egger Michaela, Li Chunyan, Chen Hao, Micura Ronald, Ren Aiming. 2023. Structure-based investigations of the NAD+-II riboswitch Nucleic Acids Research
Equivalence Class NR_all_22486.3, NR_all_24274.3
BGSU version: 4.52

Pockets List

Legend

Cell colors for SiteScore and D Score:

 Favourable

 Intermediate

 Unfavourable

 Not available

ScoreThresholdMeaning
SiteScore< 0.8Non-drug binding site
SiteScore0.8 – 1.0Potential drug binding site
SiteScore> 1.0Promising binding site
D Score< 0.83Undruggable
D Score0.83 – 0.98Difficult
D Score> 0.98Druggable

Tick a pocket below to highlight it in the 3D structure above.

Compound NMN
Residue . / 101
Chain H / A
Non-redundant True
Interacting RNA chains A/A
RNA environment detailled ion
RNA environment global RNA
RNA family chains A/A: riboswitch
RNA family global riboswitch
Volume 149.55 Å3
Hydrophobicity 0.480
Hydrophilicity 0.898
Buriedness 0.661
Don/acc character 2.931
SiteScore 1.033
D Score 0.890
Kd

Compound NMN
Residue . / 101
Chain O / B
Non-redundant False
Interacting RNA chains B/B
RNA environment detailled RNA-only
RNA environment global RNA
RNA family chains B/B: riboswitch
RNA family global riboswitch
Volume 137.54 Å3
Hydrophobicity 0.507
Hydrophilicity 0.975
Buriedness 0.667
Don/acc character 2.901
SiteScore 1.000
D Score 0.841
Kd