scPDB - 4anm entry

Protein Data Bank Entry:

PDB ID : 4anm

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-03-20

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:	15.068
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.975	921.375

% Hydrophobic	% Polar
52.75	47.25
According to VolSite

Ligand :

HET Code:	WUL
Formula:	C15H15BrN3O3
Molecular weight:	365.202 g/mol
DrugBank ID:	-
Buried Surface Area:	64.36 %
Polar Surface area:	79.27 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
23.7874	6.88118	17.5428

Binding mode :

What is Poseview ?

2D View
3D View

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
C7	CG1	VAL- 53	4.1	0	Hydrophobic	false
BR1	CD1	ILE- 66	3.83	0	Hydrophobic	false
C10	CG1	ILE- 66	3.89	0	Hydrophobic	false
C9	CD1	ILE- 66	3.69	0	Hydrophobic	false
C8	CG2	ILE- 66	3.85	0	Hydrophobic	false
C11	CG2	ILE- 66	4.03	0	Hydrophobic	false
O1	NZ	LYS- 68	2.74	155.99	H-Bond (Protein Donor)	false
C8	CG2	VAL- 95	3.82	0	Hydrophobic	false
C8	CB	PHE- 113	3.97	0	Hydrophobic	false
BR1	CB	VAL- 116	4.04	0	Hydrophobic	false
C14	CB	HIS- 160	4.14	0	Hydrophobic	false
O3	OD1	ASN- 161	2.74	169.23	H-Bond (Ligand Donor)	false
BR1	SD	MET- 163	3.95	0	Hydrophobic	false
C11	SD	MET- 163	3.97	0	Hydrophobic	false
C10	CG	MET- 163	3.95	0	Hydrophobic	false
C7	CD1	ILE- 174	3.63	0	Hydrophobic	false
C8	CG2	ILE- 174	3.8	0	Hydrophobic	false
N3	OD2	ASP- 175	2.79	158.12	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 175	3.43	133.13	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 175	2.79	0	Ionic (Ligand Cationic)	false