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:	PTS-dependent dihydroxyacetone kinase, ADP-binding subunit DhaL
ID:	DHAL_LACLA
AC:	Q9CIV7
Organism:	Lactococcus lactis subsp. lactis
Reign:	Bacteria
TaxID:	272623
EC Number:	2.7

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Chains:

Chain Name:	Percentage of Residues within binding site
B	90 %
D	10 %

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Ligand binding site composition:

B-Factor:	16.847
Number of residues:	45
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MG MG

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Cavity properties

Ligandability	Volume (Å3)
0.693	634.500

% Hydrophobic	% Polar
46.81	53.19
According to VolSite

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	76.92 %
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
94.102	24.0862	59.9107

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