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:	Multidrug-efflux transporter 1 regulator
ID:	BMRR_BACSU
AC:	P39075
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

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Ligand binding site composition:

B-Factor:	64.591
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.155	381.375

% Hydrophobic	% Polar
64.60	35.40
According to VolSite

HET Code:	TAC
Formula:	C22H22N2O8
Molecular weight:	442.419 g/mol
DrugBank ID:	DB00759
Buried Surface Area:	52.78 %
Polar Surface area:	191.3 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	4
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

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Mass center Coordinates

X	Y	Z
58.4013	24.0891	66.4103

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