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:	Bifunctional protein PyrR
ID:	PYRR_BACCL
AC:	P41007
Organism:	Bacillus caldolyticus
Reign:	Bacteria
TaxID:	1394
EC Number:	2.4.2.9

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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:	37.528
Number of residues:	27
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.248	340.875

% Hydrophobic	% Polar
36.63	63.37
According to VolSite

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	61.43 %
Polar Surface area:	217.22 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

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Mass center Coordinates

X	Y	Z
27.3545	-1.83671	12.37

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