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:	Putative pteridine reductase 2
ID:	Q8I814_TRYCR
AC:	Q8I814
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
D	3 %

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Ligand binding site composition:

B-Factor:	35.003
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.550	756.000

% Hydrophobic	% Polar
52.68	47.32
According to VolSite

HET Code:	MTX
Formula:	C20H20N8O5
Molecular weight:	452.423 g/mol
DrugBank ID:	DB00563
Buried Surface Area:	56.38 %
Polar Surface area:	216.2 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

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Mass center Coordinates

X	Y	Z
17.3558	52.4495	24.5968

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