scPDB - 4e1z entry

Protein Data Bank Entry:

PDB ID : 4e1z

Resolution :2.500 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:	39.535
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.528	445.500

% Hydrophobic	% Polar
49.24	50.76
According to VolSite

Ligand :

HET Code:	0MX
Formula:	C24H17ClN4O4S
Molecular weight:	492.934 g/mol
DrugBank ID:	-
Buried Surface Area:	69.05 %
Polar Surface area:	125.46 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
33.4279	-12.6471	27.6771

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
C5	CD1	LEU- 899	4.01	0	Hydrophobic	false
O1	N	GLU- 901	3.19	130.66	H-Bond (Protein Donor)	false
C2	CG2	VAL- 907	4.06	0	Hydrophobic	false
C8	CG1	VAL- 907	3.76	0	Hydrophobic	false
C13	CG1	VAL- 907	3.66	0	Hydrophobic	false
CL1	CG1	VAL- 907	3.77	0	Hydrophobic	false
C6	CB	ALA- 924	3.58	0	Hydrophobic	false
CL1	CD	LYS- 926	4.3	0	Hydrophobic	false
C3	CG2	VAL- 956	4.18	0	Hydrophobic	false
C3	SD	MET- 974	4.23	0	Hydrophobic	false
N1	O	GLU- 975	2.79	157.94	H-Bond (Ligand Donor)	false
N2	N	VAL- 977	2.96	170.72	H-Bond (Protein Donor)	false
N3	O	VAL- 977	3.24	122.37	H-Bond (Ligand Donor)	false
C5	CG2	VAL- 977	4.31	0	Hydrophobic	false
O2	NH1	ARG- 1023	3.12	155.08	H-Bond (Protein Donor)	false
N4	O	ARG- 1023	3.14	129.08	H-Bond (Ligand Donor)	false
C8	CD2	LEU- 1026	3.95	0	Hydrophobic	false
C2	CD1	LEU- 1026	3.57	0	Hydrophobic	false
C10	CB	ASP- 1037	3.82	0	Hydrophobic	false