scPDB - 2izs entry

Protein Data Bank Entry:

PDB ID : 2izs

Resolution :1.950 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:	23.671
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.087	772.875

% Hydrophobic	% Polar
50.66	49.34
According to VolSite

Ligand :

HET Code:	BRQ
Formula:	C16H11ClFN3OS
Molecular weight:	347.794 g/mol
DrugBank ID:	DB07489
Buried Surface Area:	63.94 %
Polar Surface area:	96.24 Å2

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

Mass center Coordinates

X	Y	Z
36.4898	-16.4333	25.9816

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
CAI	CD1	ILE- 49	3.63	0	Hydrophobic	false
SAO	CD2	LEU- 57	3.55	0	Hydrophobic	false
CAK	CD1	LEU- 57	3.52	0	Hydrophobic	false
CAI	CD2	LEU- 57	3.98	0	Hydrophobic	false
CAG	CD2	LEU- 57	3.93	0	Hydrophobic	false
CAK	CG	LYS- 72	3.67	0	Hydrophobic	false
NAA	O	GLU- 117	2.82	143.11	H-Bond (Ligand Donor)	false
CAT	CD1	LEU- 118	4.19	0	Hydrophobic	false
NAN	O	LEU- 119	2.78	146.75	H-Bond (Ligand Donor)	false
NAM	N	LEU- 119	2.94	162.77	H-Bond (Protein Donor)	false
CL	CB	PRO- 121	4.04	0	Hydrophobic	false
SAO	CD2	LEU- 169	3.89	0	Hydrophobic	false
CAJ	CD1	ILE- 184	3.49	0	Hydrophobic	false
CL	CB	PRO- 331	3.75	0	Hydrophobic	false
CAL	CB	PRO- 333	3.92	0	Hydrophobic	false