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 leucoanthocyanidin reductase 1
ID:	Q4W2K4_VITVI
AC:	Q4W2K4
Organism:	Vitis vinifera
Reign:	Eukaryota
TaxID:	29760
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	18.187
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.061	722.250

% Hydrophobic	% Polar
43.46	56.54
According to VolSite

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	51.91 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

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Mass center Coordinates

X	Y	Z
3.19679	8.31746	19.053

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