scPDB - 3nga entry

Protein Data Bank Entry:

PDB ID : 3nga

Resolution :2.710 Å

Experimental Method : X-ray

Deposition Date : 2010-06-11

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:	CSK21_HUMAN
AC:	P68400
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	50.186
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.273	509.625

% Hydrophobic	% Polar
62.91	37.09
According to VolSite

Ligand :

HET Code:	3NG
Formula:	C19H11ClN3O2
Molecular weight:	348.763 g/mol
DrugBank ID:	-
Buried Surface Area:	68.2 %
Polar Surface area:	77.94 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
46.3933	-4.84656	36.4422

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
C14	CD1	LEU- 45	3.86	0	Hydrophobic	false
C16	CB	LEU- 45	3.99	0	Hydrophobic	false
C17	CG1	VAL- 53	3.78	0	Hydrophobic	false
CL22	CB	VAL- 53	3.83	0	Hydrophobic	false
C2	CG1	VAL- 66	3.73	0	Hydrophobic	false
C14	CG2	VAL- 66	3.74	0	Hydrophobic	false
O24	NZ	LYS- 68	2.94	155.36	H-Bond (Protein Donor)	false
O24	NZ	LYS- 68	2.94	0	Ionic (Protein Cationic)	false
O25	NZ	LYS- 68	3.82	0	Ionic (Protein Cationic)	false
C3	CG1	ILE- 95	3.86	0	Hydrophobic	false
C3	CB	PHE- 113	3.89	0	Hydrophobic	false
N12	N	VAL- 116	2.69	162.51	H-Bond (Protein Donor)	false
C21	CE	MET- 163	4.41	0	Hydrophobic	false
C7	SD	MET- 163	4.02	0	Hydrophobic	false
C5	CB	ILE- 174	3.83	0	Hydrophobic	false
C6	CD1	ILE- 174	3.48	0	Hydrophobic	false
C3	CG2	ILE- 174	3.84	0	Hydrophobic	false
O25	N	ASP- 175	2.76	147.71	H-Bond (Protein Donor)	false
O25	O	HOH- 345	2.72	159.27	H-Bond (Protein Donor)	false