scPDB - 3fl5 entry

Protein Data Bank Entry:

PDB ID : 3fl5

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2008-12-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Casein kinase II subunit alpha
ID:	CSK2A_MAIZE
AC:	P28523
Organism:	Zea mays
Reign:	Eukaryota
TaxID:	4577
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	12.850
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.281	283.500

% Hydrophobic	% Polar
70.24	29.76
According to VolSite

Ligand :

HET Code:	TXQ
Formula:	C14H5O6
Molecular weight:	269.186 g/mol
DrugBank ID:	DB08660
Buried Surface Area:	82.12 %
Polar Surface area:	123.55 Å2

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

Mass center Coordinates

X	Y	Z
23.1154	6.9899	18.2258

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C10	CG2	VAL- 53	3.71	0	Hydrophobic	false
C7	CG1	VAL- 53	3.65	0	Hydrophobic	false
C3	CG2	ILE- 66	3.98	0	Hydrophobic	false
O20	NZ	LYS- 68	2.81	153.3	H-Bond (Protein Donor)	false
O15	NZ	LYS- 68	3.33	126.67	H-Bond (Protein Donor)	false
C5	CD	LYS- 68	3.92	0	Hydrophobic	false
C4	CG2	VAL- 95	3.79	0	Hydrophobic	false
O16	NE2	HIS- 160	2.96	126.72	H-Bond (Protein Donor)	false
C7	CE	MET- 163	3.65	0	Hydrophobic	false
C3	CG2	ILE- 174	3.67	0	Hydrophobic	false
C1	CD1	ILE- 174	3.41	0	Hydrophobic	false
C4	CB	ILE- 174	3.85	0	Hydrophobic	false
C10	CD1	ILE- 174	3.37	0	Hydrophobic	false
O20	N	ASP- 175	3.13	132.5	H-Bond (Protein Donor)	false
C6	CB	ASP- 175	4.19	0	Hydrophobic	false
O20	O	HOH- 339	2.77	169.35	H-Bond (Protein Donor)	false