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:	Acyl-CoA synthetase (NDP forming)
ID:	B1L3C9_KORCO
AC:	B1L3C9
Organism:	Korarchaeum cryptofilum
Reign:	Archaea
TaxID:	374847
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
C	5 %

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Ligand binding site composition:

B-Factor:	63.764
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	ACP
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.277	1211.625

% Hydrophobic	% Polar
44.29	55.71
According to VolSite

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	50.84 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

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Mass center Coordinates

X	Y	Z
34.3274	10.639	91.6235

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