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:	Protocatechuate 3,4-dioxygenase alpha chain	Protocatechuate 3,4-dioxygenase beta chain
ID:	PCXA_PSEPU	PCXB_PSEPU
AC:	P00436	P00437
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	1.13.11.3

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Chains:

Chain Name:	Percentage of Residues within binding site
A	30 %
B	4 %
M	65 %

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Ligand binding site composition:

B-Factor:	17.506
Number of residues:	26
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	FE

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Cavity properties

Ligandability	Volume (Å3)
0.959	1481.625

% Hydrophobic	% Polar
33.94	66.06
According to VolSite

HET Code:	DHY
Formula:	C8H7O4
Molecular weight:	167.139 g/mol
DrugBank ID:	DB01702
Buried Surface Area:	63.25 %
Polar Surface area:	80.59 Å2

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

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Mass center Coordinates

X	Y	Z
-12.3059	-13.4263	-42.5278

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