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 pump subunit AcrB
ID:	ACRB_ECOLI
AC:	P31224
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	36.127
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.779	1765.125

% Hydrophobic	% Polar
51.63	48.37
According to VolSite

HET Code:	MIY
Formula:	C23H25N3O7
Molecular weight:	455.460 g/mol
DrugBank ID:	DB01017
Buried Surface Area:	42.33 %
Polar Surface area:	174.32 Å2

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

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Mass center Coordinates

X	Y	Z
35.6663	-61.1675	-41.9241

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