scPDB - 4hgl entry

Protein Data Bank Entry:

PDB ID : 4hgl

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-10-08

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:	29.442
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.491	985.500

% Hydrophobic	% Polar
54.79	45.21
According to VolSite

Ligand :

HET Code:	0YO
Formula:	C21H17N5O2
Molecular weight:	371.392 g/mol
DrugBank ID:	-
Buried Surface Area:	60.9 %
Polar Surface area:	92.79 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
37.2427	-14.9631	26.5038

Binding mode :

What is Poseview ?

2D View
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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	CD1	ILE- 49	4.41	0	Hydrophobic	false
C7	CD2	LEU- 57	4.09	0	Hydrophobic	false
C3	CB	ALA- 70	4.04	0	Hydrophobic	false
O1	NZ	LYS- 72	2.84	153.24	H-Bond (Protein Donor)	false
C21	CG	PRO- 100	3.52	0	Hydrophobic	false
C3	CD1	LEU- 116	4.44	0	Hydrophobic	false
C21	CD2	LEU- 116	3.65	0	Hydrophobic	false
C5	CD1	LEU- 118	4.01	0	Hydrophobic	false
C3	CD1	LEU- 119	4.37	0	Hydrophobic	false
C21	CD1	LEU- 119	3.79	0	Hydrophobic	false
N1	N	LEU- 119	2.71	156.57	H-Bond (Protein Donor)	false
C3	CD2	LEU- 169	4.26	0	Hydrophobic	false
C5	CD2	LEU- 169	4.35	0	Hydrophobic	false
C3	CG2	ILE- 184	4.25	0	Hydrophobic	false
C21	CG2	ILE- 184	4	0	Hydrophobic	false
N5	OD2	ASP- 185	3.23	132.99	H-Bond (Ligand Donor)	false
C10	CG	PRO- 333	3.55	0	Hydrophobic	false