scPDB - 4e20 entry

Protein Data Bank Entry:

PDB ID : 4e20

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2012-03-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Non-receptor tyrosine-protein kinase TYK2
ID:	TYK2_MOUSE
AC:	Q9R117
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	38.105
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.418	472.500

% Hydrophobic	% Polar
43.57	56.43
According to VolSite

Ligand :

HET Code:	0MY
Formula:	C19H15ClN4O2S
Molecular weight:	398.866 g/mol
DrugBank ID:	-
Buried Surface Area:	71.42 %
Polar Surface area:	109.25 Å2

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

Mass center Coordinates

X	Y	Z
32.4038	-10.8315	26.9332

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
C4	CB	LEU- 899	4.33	0	Hydrophobic	false
C6	CD1	LEU- 899	3.92	0	Hydrophobic	false
O1	N	GLU- 901	3.2	131.31	H-Bond (Protein Donor)	false
CL1	CB	VAL- 907	4.4	0	Hydrophobic	false
C18	CG2	VAL- 907	3.99	0	Hydrophobic	false
C8	CG2	VAL- 907	3.93	0	Hydrophobic	false
C3	CG1	VAL- 907	4.05	0	Hydrophobic	false
C1	CG1	VAL- 907	3.79	0	Hydrophobic	false
C7	CB	ALA- 924	3.47	0	Hydrophobic	false
CL1	CG	LYS- 926	4.31	0	Hydrophobic	false
C3	CG2	VAL- 956	4.33	0	Hydrophobic	false
C3	CE	MET- 974	4.09	0	Hydrophobic	false
N1	O	GLU- 975	2.89	153.77	H-Bond (Ligand Donor)	false
N3	O	VAL- 977	3.02	122.9	H-Bond (Ligand Donor)	false
N2	N	VAL- 977	2.84	173.53	H-Bond (Protein Donor)	false
O2	NE	ARG- 1023	3.06	162.88	H-Bond (Protein Donor)	false
N4	O	ARG- 1023	3.26	132.73	H-Bond (Ligand Donor)	false
C8	CD2	LEU- 1026	3.96	0	Hydrophobic	false
C6	CD1	LEU- 1026	3.41	0	Hydrophobic	false
C10	CB	ASP- 1037	3.81	0	Hydrophobic	false