scPDB - 4g16 entry

Protein Data Bank Entry:

PDB ID : 4g16

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-07-10

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:	36.490
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.262	857.250

% Hydrophobic	% Polar
48.03	51.97
According to VolSite

Ligand :

HET Code:	0VM
Formula:	C20H12F3N5O
Molecular weight:	395.337 g/mol
DrugBank ID:	-
Buried Surface Area:	56.96 %
Polar Surface area:	86.62 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
35.9481	-18.4717	27.6744

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
F1	CB	ILE- 49	4.35	0	Hydrophobic	false
C16	CD1	ILE- 49	3.49	0	Hydrophobic	false
C8	CD1	LEU- 57	4.24	0	Hydrophobic	false
C17	CD2	LEU- 57	4.46	0	Hydrophobic	false
C9	CD2	LEU- 57	3.79	0	Hydrophobic	false
C10	CB	ALA- 70	4.35	0	Hydrophobic	false
C13	CB	ALA- 70	3.25	0	Hydrophobic	false
C8	CD1	LEU- 116	4.42	0	Hydrophobic	false
C13	CB	LEU- 116	4.22	0	Hydrophobic	false
C14	CD2	LEU- 116	3.71	0	Hydrophobic	false
C18	CD1	LEU- 118	4.19	0	Hydrophobic	false
C13	CG	LEU- 119	4.34	0	Hydrophobic	false
N4	N	LEU- 119	2.65	164.03	H-Bond (Protein Donor)	false
N1	O	LEU- 119	2.62	150.19	H-Bond (Ligand Donor)	false
C10	CD2	LEU- 169	3.49	0	Hydrophobic	false
C9	CD1	ILE- 184	3.81	0	Hydrophobic	false
C1	CG	PRO- 331	3.66	0	Hydrophobic	false
F2	CB	PRO- 331	3.55	0	Hydrophobic	false
F1	CB	PRO- 333	4.35	0	Hydrophobic	false
C15	CG	PRO- 333	3.88	0	Hydrophobic	false
N2	O	HOH- 524	2.99	145.2	H-Bond (Protein Donor)	false