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:	Pteridine reductase 1
ID:	PTR1_LEIMA
AC:	Q01782
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	1.5.1.33

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Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
D	4 %

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Ligand binding site composition:

B-Factor:	17.797
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.779	482.625

% Hydrophobic	% Polar
59.44	40.56
According to VolSite

HET Code:	HBI
Formula:	C9H13N5O3
Molecular weight:	239.231 g/mol
DrugBank ID:	DB04400
Buried Surface Area:	68.15 %
Polar Surface area:	132.33 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

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Mass center Coordinates

X	Y	Z
-4.65035	32.8332	64.3355

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