scPDB - 3zon entry

Protein Data Bank Entry:

PDB ID : 3zon

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2013-02-22

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_HUMAN
AC:	P29597
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	17.291
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.962	492.750

% Hydrophobic	% Polar
54.79	45.21
According to VolSite

Ligand :

HET Code:	IK1
Formula:	C12H11N3O2S
Molecular weight:	261.300 g/mol
DrugBank ID:	-
Buried Surface Area:	68.89 %
Polar Surface area:	126.44 Å2

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

Mass center Coordinates

X	Y	Z
13.0821	23.1235	6.52211

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
CAI	CB	LEU- 595	4.07	0	Hydrophobic	false
CAF	CG2	VAL- 603	4.06	0	Hydrophobic	false
SAL	CG1	VAL- 603	4.21	0	Hydrophobic	false
CAH	CG1	VAL- 603	3.8	0	Hydrophobic	false
SAL	CG1	VAL- 640	4.24	0	Hydrophobic	false
OAC	NZ	LYS- 642	2.92	144.83	H-Bond (Protein Donor)	false
NAA	O	GLU- 688	3.14	158.18	H-Bond (Ligand Donor)	false
NAK	O	GLU- 688	3.33	145.74	H-Bond (Ligand Donor)	false
NAB	O	VAL- 690	3.16	147.22	H-Bond (Ligand Donor)	false
OAD	N	VAL- 690	2.91	174.35	H-Bond (Protein Donor)	false
CAI	CG	PRO- 694	3.74	0	Hydrophobic	false
CAO	CD	ARG- 738	4.49	0	Hydrophobic	false
SAL	CD2	LEU- 741	4.3	0	Hydrophobic	false
NAA	O	HOH- 2088	3.1	166.57	H-Bond (Ligand Donor)	false