scPDB - 4hgs entry

Protein Data Bank Entry:

PDB ID : 4hgs

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:	39.184
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.999	820.125

% Hydrophobic	% Polar
42.39	57.61
According to VolSite

Ligand :

HET Code:	15G
Formula:	C20H17F2N3O3
Molecular weight:	385.364 g/mol
DrugBank ID:	-
Buried Surface Area:	65.49 %
Polar Surface area:	76.24 Å2

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

Mass center Coordinates

X	Y	Z
36.771	-15.297	26.342

Binding mode :

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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
C3	CD1	ILE- 49	4	0	Hydrophobic	false
C16	CD2	LEU- 57	3.65	0	Hydrophobic	false
C17	CB	ALA- 70	3.87	0	Hydrophobic	false
O1	NZ	LYS- 72	2.74	137.07	H-Bond (Protein Donor)	false
C7	CB	PRO- 100	3.83	0	Hydrophobic	false
C7	CD2	LEU- 116	3.42	0	Hydrophobic	false
C17	CD1	LEU- 116	4.28	0	Hydrophobic	false
C20	CD1	LEU- 118	4.15	0	Hydrophobic	false
C7	CD1	LEU- 119	4.21	0	Hydrophobic	false
C20	CB	LEU- 119	4.47	0	Hydrophobic	false
N1	N	LEU- 119	2.87	159.78	H-Bond (Protein Donor)	false
F2	CB	PRO- 121	3.75	0	Hydrophobic	false
C20	CD2	LEU- 169	3.86	0	Hydrophobic	false
C16	CD2	LEU- 169	3.31	0	Hydrophobic	false
C7	CG2	ILE- 184	3.54	0	Hydrophobic	false
C12	CD1	ILE- 184	4.39	0	Hydrophobic	false
C15	CD1	ILE- 184	4.04	0	Hydrophobic	false
C17	CG2	ILE- 184	4.44	0	Hydrophobic	false
F1	CB	PRO- 331	3.65	0	Hydrophobic	false
C3	CB	PRO- 333	4.29	0	Hydrophobic	false
C5	CG	PRO- 333	3.88	0	Hydrophobic	false