scPDB - 4hvg entry

Protein Data Bank Entry:

PDB ID : 4hvg

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2012-11-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase JAK3
ID:	JAK3_HUMAN
AC:	P52333
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:	34.175
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.297	496.125

% Hydrophobic	% Polar
55.78	44.22
According to VolSite

Ligand :

HET Code:	19Q
Formula:	C15H20N4O2
Molecular weight:	288.345 g/mol
DrugBank ID:	-
Buried Surface Area:	64.57 %
Polar Surface area:	90.9 Å2

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

Mass center Coordinates

X	Y	Z
0.663333	-15.4496	-4.68071

Binding mode :

What is Poseview ?

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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
C19	CD2	LEU- 828	4.43	0	Hydrophobic	false
C21	CB	LEU- 828	3.7	0	Hydrophobic	false
C14	CG2	VAL- 836	4	0	Hydrophobic	false
N3	O	GLU- 903	3.08	163.04	H-Bond (Ligand Donor)	false
N6	N	LEU- 905	3.01	168.57	H-Bond (Protein Donor)	false
C20	CB	CYS- 909	4.1	0	Hydrophobic	false
C16	CD2	LEU- 956	3.89	0	Hydrophobic	false
C20	CD2	LEU- 956	3.86	0	Hydrophobic	false
C17	CB	ALA- 966	3.47	0	Hydrophobic	false
C17	CB	ASP- 967	3.58	0	Hydrophobic	false