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	34 %
C	66 %

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Ligand binding site composition:

B-Factor:	33.248
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.383	2210.625

% Hydrophobic	% Polar
46.72	53.28
According to VolSite

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	51.53 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
91.1679	-21.268	73.2947

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