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Harnessing RIBOnucleic acid - Small molecules Structures

Illustration - complex

Complex 6wzs

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 3.23
System mass 49.15 kDa
Deposition year 2020
Molecule type RNA
# RNA entities 1
Organism Fusobacterium
RCSB PDB Entry 6wzs
Reference Tran Brandon, Pichling Patricio, Tenney Logan, Connelly Colleen M., Moon Michelle H., Ferré-D’Amaré Adrian R., Schneekloth John S., Jones Christopher P.. 2020. Parallel Discovery Strategies Provide a Basis for Riboswitch Ligand Design Cell Chemical Biology
Equivalence Class NR_all_72776.5
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 UG4
Residue . / 107
Chain I / B
Non-redundant True
Interacting RNA chains A/B
RNA environment detailled ion
RNA environment global RNA
RNA family chains A/B: riboswitch
RNA family global riboswitch
Volume 200.31 Å3
Hydrophobicity 0.095
Hydrophilicity 1.599
Buriedness 0.802
Don/acc character 1.160
SiteScore 1.010
D Score 0.632
Kd

Compound UG4
Residue . / 107
Chain P / A
Non-redundant True
Interacting RNA chains B/A
RNA environment detailled ion
RNA environment global RNA
RNA family chains B/A: riboswitch
RNA family global riboswitch
Volume 373.53 Å3
Hydrophobicity 0.195
Hydrophilicity 1.084
Buriedness 0.681
Don/acc character 1.274
SiteScore 1.040
D Score 0.869
Kd