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:	CalS13
ID:	Q8KND8_MICEC
AC:	Q8KND8
Organism:	Micromonospora echinospora
Reign:	Bacteria
TaxID:	1877
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
E	50 %
F	50 %

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Ligand binding site composition:

B-Factor:	67.629
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.986	1042.875

% Hydrophobic	% Polar
52.10	47.90
According to VolSite

HET Code:	TYD
Formula:	C10H13N2O11P2
Molecular weight:	399.165 g/mol
DrugBank ID:	DB03103
Buried Surface Area:	47.23 %
Polar Surface area:	220.27 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
14.6832	49.29	29.4871

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