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_THET8
AC:	Q8RQP5
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	4.6.1.12

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Chains:

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

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Ligand binding site composition:

B-Factor:	16.514
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MG MG

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Cavity properties

Ligandability	Volume (Å3)
0.335	573.750

% Hydrophobic	% Polar
34.71	65.29
According to VolSite

HET Code:	C5P
Formula:	C9H12N3O8P
Molecular weight:	321.181 g/mol
DrugBank ID:	DB03403
Buried Surface Area:	63.72 %
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
-13.0161	89.3962	49.5391

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