scPDB - 4gfo entry

Protein Data Bank Entry:

PDB ID : 4gfo

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-08-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.620	6.620	6.620	0.000	6.620	1

List of CHEMBLId :

CHEMBL2420831

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:	55.636
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.087	486.000

% Hydrophobic	% Polar
56.25	43.75
According to VolSite

Ligand :

HET Code:	0X2
Formula:	C12H8Cl2N2O2
Molecular weight:	283.110 g/mol
DrugBank ID:	-
Buried Surface Area:	73.29 %
Polar Surface area:	58.53 Å2

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

Mass center Coordinates

X	Y	Z
13.7261	-13.3349	23.9165

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
CL1	CB	LEU- 903	3.74	0	Hydrophobic	false
CL1	CB	VAL- 911	3.61	0	Hydrophobic	false
C5	CG2	VAL- 911	4.01	0	Hydrophobic	false
N2	O	GLU- 979	3.09	131.09	H-Bond (Ligand Donor)	false
O2	N	VAL- 981	3.24	151.23	H-Bond (Protein Donor)	false
C1	CD	ARG- 1027	4.07	0	Hydrophobic	false
CL2	CD1	LEU- 1030	3.79	0	Hydrophobic	false
CL2	CB	ASP- 1041	4.41	0	Hydrophobic	false
C2	CB	ASP- 1041	4.07	0	Hydrophobic	false