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:	Mycocyclosin synthase
ID:	CP121_MYCTU
AC:	P9WPP7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.14.21.9

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Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

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Ligand binding site composition:

B-Factor:	8.915
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.323	1447.875

% Hydrophobic	% Polar
51.75	48.25
According to VolSite

HET Code:	YTT
Formula:	C18H18N2O4
Molecular weight:	326.347 g/mol
DrugBank ID:	DB08761
Buried Surface Area:	58.33 %
Polar Surface area:	98.66 Å2

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

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Mass center Coordinates

X	Y	Z
9.0505	18.3994	-2.46837

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