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:	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
ID:	ISPF_BURP1
AC:	Q3JRA0
Organism:	Burkholderia pseudomallei
Reign:	Bacteria
TaxID:	320372
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
B	24 %
C	76 %

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Ligand binding site composition:

B-Factor:	18.260
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.613	651.375

% Hydrophobic	% Polar
48.70	51.30
According to VolSite

HET Code:	I5A
Formula:	C9H12IN3O4
Molecular weight:	353.114 g/mol
DrugBank ID:	-
Buried Surface Area:	64.63 %
Polar Surface area:	108.38 Å2

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

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Mass center Coordinates

X	Y	Z
38.3591	-38.6764	-21.6008

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