scPDB - 2izr entry

Protein Data Bank Entry:

PDB ID : 2izr

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2006-07-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Casein kinase I isoform gamma-3
ID:	KC1G3_HUMAN
AC:	Q9Y6M4
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:	22.685
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.052	695.250

% Hydrophobic	% Polar
50.49	49.51
According to VolSite

Ligand :

HET Code:	BRK
Formula:	C18H17N3O3S
Molecular weight:	355.411 g/mol
DrugBank ID:	DB07488
Buried Surface Area:	51.03 %
Polar Surface area:	111.24 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
8.54348	32.1601	26.1107

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
CAF	CD1	ILE- 49	3.9	0	Hydrophobic	false
CAL	CD1	LEU- 57	3.58	0	Hydrophobic	false
SAQ	CD2	LEU- 57	3.73	0	Hydrophobic	false
CAF	CD2	LEU- 57	4.26	0	Hydrophobic	false
CAW	CD2	LEU- 57	3.93	0	Hydrophobic	false
CAL	CD	LYS- 72	4.44	0	Hydrophobic	false
NAC	O	GLU- 117	2.94	148.55	H-Bond (Ligand Donor)	false
CAS	CD1	LEU- 118	4.23	0	Hydrophobic	false
NAM	N	LEU- 119	2.98	167.64	H-Bond (Protein Donor)	false
NAN	O	LEU- 119	2.87	152.75	H-Bond (Ligand Donor)	false
SAQ	CD2	LEU- 169	3.96	0	Hydrophobic	false
CAK	CD1	ILE- 184	3.64	0	Hydrophobic	false
CAA	CB	PRO- 331	3.7	0	Hydrophobic	false
CAF	CG	PRO- 333	4.23	0	Hydrophobic	false
CAH	CG	PRO- 333	4.22	0	Hydrophobic	false