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_BURCJ
AC:	B4EC22
Organism:	Burkholderia cenocepacia )
Reign:	Bacteria
TaxID:	216591
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
B	39 %
C	61 %

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Ligand binding site composition:

B-Factor:	15.910
Number of residues:	32
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	ZN

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Cavity properties

Ligandability	Volume (Å3)
0.565	607.500

% Hydrophobic	% Polar
40.00	60.00
According to VolSite

HET Code:	C5P
Formula:	C9H12N3O8P
Molecular weight:	321.181 g/mol
DrugBank ID:	DB03403
Buried Surface Area:	59.48 %
Polar Surface area:	190.61 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

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Mass center Coordinates

X	Y	Z
-9.67052	-27.7756	18.7202

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