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Harnessing RIBOnucleic acid - Small molecules Structures

Illustration - complex

Complex 7mjw

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 1.40
System mass 113.21 kDa
Deposition year 2021
Molecule type RNA/Protein
# RNA entities 1
Organism Bacteroides
RCSB PDB Entry 7mjw
Reference Esakova Olga A., Grove Tyler L., Yennawar Neela H., Arcinas Arthur J., Wang Bo, Krebs Carsten, Almo Steven C., Booker Squire J.. 2021. Structural basis for tRNA methylthiolation by the radical SAM enzyme MiaB Nature
Equivalence Class NR_all_31728.3
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 5AD
Residue . / 503
Chain G / A
Non-redundant True
Interacting RNA chains B/M
RNA environment detailled protein, other
RNA environment global RNA/Other
RNA family chains B/M: unknown
RNA family global unknown
Volume 112.16 Å3
Hydrophobicity 0.850
Hydrophilicity 1.189
Buriedness 0.964
Don/acc character 0.545
SiteScore 1.096
D Score 1.026
Kd

Compound 5AD
Residue . / 503
Chain L / B
Non-redundant True
Interacting RNA chains D/G
RNA environment detailled protein, other
RNA environment global RNA/Other
RNA family chains D/G: unknown
RNA family global unknown
Volume 114.22 Å3
Hydrophobicity 0.957
Hydrophilicity 1.278
Buriedness 0.968
Don/acc character 0.484
SiteScore 1.107
D Score 1.010
Kd

Compound ZKP
Residue . / 501
Chain E / A
Non-redundant True
Interacting RNA chains B/M
RNA environment detailled protein, other
RNA environment global RNA/Other
RNA family chains B/M: unknown
RNA family global unknown
Volume 57.97 Å3
Hydrophobicity 2.068
Hydrophilicity 1.163
Buriedness 0.997
Don/acc character 0.057
SiteScore 0.919
D Score 0.798
Kd

Compound ZKP
Residue . / 501
Chain J / B
Non-redundant True
Interacting RNA chains D/G
RNA environment detailled protein, other
RNA environment global RNA/Other
RNA family chains D/G: unknown
RNA family global unknown
Volume -
Hydrophobicity -
Hydrophilicity -
Buriedness -
Don/acc character -
SiteScore -
D Score -
Kd