sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Redox-sensing transcriptional repressor Rex
ID:	REX_STRA3
AC:	Q8E565
Organism:	Streptococcus agalactiae serotype III
Reign:	Bacteria
TaxID:	211110
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	75 %
B	25 %

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Ligand binding site composition:

B-Factor:	15.252
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.488	317.250

% Hydrophobic	% Polar
40.43	59.57
According to VolSite

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	65.75 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
35.6359	56.7367	45.8001

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