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:	Aldo-keto reductase family 1 member C2
ID:	AK1C2_HUMAN
AC:	P52895
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
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:	20.006
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.067	408.375

% Hydrophobic	% Polar
57.02	42.98
According to VolSite

HET Code:	IBP
Formula:	C13H17O2
Molecular weight:	205.273 g/mol
DrugBank ID:	DB09213
Buried Surface Area:	56.61 %
Polar Surface area:	40.12 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

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Mass center Coordinates

X	Y	Z
-73.4871	176.756	202.483

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