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:	Branched-chain amino acid aminotransferase (IlvE)
ID:	Q5SM19_THET8
AC:	Q5SM19
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
C	90 %
F	10 %

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Ligand binding site composition:

B-Factor:	20.138
Number of residues:	45
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.498	482.625

% Hydrophobic	% Polar
46.85	53.15
According to VolSite

HET Code:	PPE
Formula:	C13H16N2O9P
Molecular weight:	375.248 g/mol
DrugBank ID:	DB01813
Buried Surface Area:	70.06 %
Polar Surface area:	212.22 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

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Mass center Coordinates

X	Y	Z
34.4626	5.9102	32.1688

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