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:	4-phosphopantoate--beta-alanine ligase
ID:	PPS_THEKO
AC:	Q5JIZ8
Organism:	Thermococcus kodakarensis )
Reign:	Archaea
TaxID:	69014
EC Number:	6.3.2.36

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Chains:

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

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Ligand binding site composition:

B-Factor:	25.210
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.588	793.125

% Hydrophobic	% Polar
47.66	52.34
According to VolSite

HET Code:	ADN
Formula:	C10H13N5O4
Molecular weight:	267.241 g/mol
DrugBank ID:	DB00640
Buried Surface Area:	70.96 %
Polar Surface area:	139.54 Å2

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

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Mass center Coordinates

X	Y	Z
22.6763	-2.68916	-10.0018

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