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_ECOLI
AC:	P62617
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	4.6.1.12

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Chains:

Chain Name:	Percentage of Residues within binding site
B	27 %
C	73 %

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Ligand binding site composition:

B-Factor:	47.877
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.699	745.875

% Hydrophobic	% Polar
38.46	61.54
According to VolSite

HET Code:	F01
Formula:	C9H12FN3O5
Molecular weight:	261.207 g/mol
DrugBank ID:	-
Buried Surface Area:	53.92 %
Polar Surface area:	128.61 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
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
36.2061	-16.7591	19.2408

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