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:	3-hydroxybutyryl-CoA dehydrogenase
ID:	C4IEM5_CLOBU
AC:	C4IEM5
Organism:	Clostridium butyricum E4 str. BoNT E BL5262
Reign:	Bacteria
TaxID:	632245
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	90 %
B	10 %

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Ligand binding site composition:

B-Factor:	53.519
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.576	945.000

% Hydrophobic	% Polar
54.64	45.36
According to VolSite

HET Code:	CAA
Formula:	C25H36N7O18P3S
Molecular weight:	847.576 g/mol
DrugBank ID:	DB03059
Buried Surface Area:	37.13 %
Polar Surface area:	446.75 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

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Mass center Coordinates

X	Y	Z
21.4068	56.7203	-19.6211

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