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:	Putative protease I
ID:	Q8A8A4_BACTN
AC:	Q8A8A4
Organism:	Bacteroides thetaiotaomicron
Reign:	Bacteria
TaxID:	226186
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
B	50 %
C	50 %

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Ligand binding site composition:

B-Factor:	27.124
Number of residues:	18
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.764	648.000

% Hydrophobic	% Polar
42.19	57.81
According to VolSite

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	34.28 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

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Mass center Coordinates

X	Y	Z
32.7542	6.3148	35.0523

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