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:	Lanosterol 14-alpha-demethylase
ID:	Q385E8_TRYB2
AC:	Q385E8
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	29.741
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.337	2251.125

% Hydrophobic	% Polar
59.07	40.93
According to VolSite

HET Code:	VNT
Formula:	C25H18Cl2N6O2
Molecular weight:	505.355 g/mol
DrugBank ID:	-
Buried Surface Area:	59.74 %
Polar Surface area:	98.73 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

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Mass center Coordinates

X	Y	Z
-39.0857	-52.1508	49.7923

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