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

---

Chains:

Chain Name:	Percentage of Residues within binding site
D	37 %
E	63 %

---

Ligand binding site composition:

B-Factor:	59.178
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	ZN

---

Cavity properties

Ligandability	Volume (Å3)
0.663	772.875

% Hydrophobic	% Polar
41.92	58.08
According to VolSite

HET Code:	C5P
Formula:	C9H12N3O8P
Molecular weight:	321.181 g/mol
DrugBank ID:	DB03403
Buried Surface Area:	56.01 %
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

---

Mass center Coordinates

X	Y	Z
34.9583	-50.0528	95.727

• 2D View
• 3D View