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Harnessing RIBOnucleic acid - Small molecules Structures

Illustration - complex

Complex 8gxb

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 2.15
System mass 97.43 kDa
Deposition year 2022
Molecule type RNA/Protein
# RNA entities 1
Organism Streptococcus
RCSB PDB Entry 8gxb
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 NAD
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 140.97 Å3
Hydrophobicity 0.496
Hydrophilicity 0.859
Buriedness 0.647
Don/acc character 3.380
SiteScore 0.845
D Score 0.849
Kd

Compound NAD
Residue . / 101
Chain S / B
Non-redundant True
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 192.42 Å3
Hydrophobicity 0.407
Hydrophilicity 0.970
Buriedness 0.664
Don/acc character 3.554
SiteScore 1.096
D Score 0.964
Kd