scPDB - 3lxp entry

Protein Data Bank Entry:

PDB ID : 3lxp

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2010-02-25

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:	18.208
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.810	361.125

% Hydrophobic	% Polar
48.60	51.40
According to VolSite

Ligand :

HET Code:	IZA
Formula:	C18H16FN3O
Molecular weight:	309.338 g/mol
DrugBank ID:	DB04716
Buried Surface Area:	72.61 %
Polar Surface area:	57.78 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
-4.79491	24.9804	-31.1877

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
N0	O	HOH- 1	3.35	179.97	H-Bond (Protein Donor)	false
C7	CD1	LEU- 903	3.68	0	Hydrophobic	false
F1	CD2	LEU- 903	3.51	0	Hydrophobic	false
C3	CB	LEU- 903	3.97	0	Hydrophobic	false
C16	CG2	VAL- 911	4.07	0	Hydrophobic	false
C9	CG1	VAL- 911	3.93	0	Hydrophobic	false
N2	O	GLU- 979	2.88	171.04	H-Bond (Ligand Donor)	false
F1	CE1	TYR- 980	3.9	0	Hydrophobic	false
O0	N	VAL- 981	2.85	172.69	H-Bond (Protein Donor)	false
C10	CG2	VAL- 981	3.97	0	Hydrophobic	false
C17	CD2	LEU- 1030	4.44	0	Hydrophobic	false
C9	CD1	LEU- 1030	3.61	0	Hydrophobic	false
C0	CD2	LEU- 1030	3.61	0	Hydrophobic	false
C17	CB	ASP- 1041	3.91	0	Hydrophobic	false
C16	CB	ASP- 1041	4.08	0	Hydrophobic	false