scPDB - 3pvw entry

Protein Data Bank Entry:

PDB ID : 3pvw

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2010-12-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-adrenergic receptor kinase 1
ID:	ARBK1_BOVIN
AC:	P21146
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	2.7.11.15

Chains:

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

Ligand binding site composition:

B-Factor:	86.301
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.129	391.500

% Hydrophobic	% Polar
53.45	46.55
According to VolSite

Ligand :

HET Code:	QRX
Formula:	C24H23F2N7O
Molecular weight:	463.483 g/mol
DrugBank ID:	-
Buried Surface Area:	61.96 %
Polar Surface area:	97.62 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
38.6914	-7.36447	53.3743

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
C2	CG2	ILE- 197	4.25	0	Hydrophobic	false
C14	CG2	ILE- 197	3.44	0	Hydrophobic	false
O25	N	PHE- 202	2.63	154.14	H-Bond (Protein Donor)	false
F33	CE2	PHE- 202	4.21	0	Hydrophobic	false
C2	CG1	VAL- 205	3.63	0	Hydrophobic	false
C13	CG2	VAL- 205	3.69	0	Hydrophobic	false
C22	CG2	VAL- 205	3.63	0	Hydrophobic	false
N9	NZ	LYS- 220	2.75	176.48	H-Bond (Protein Donor)	false
C22	CD	LYS- 220	4.38	0	Hydrophobic	false
C21	CG	LYS- 220	4.21	0	Hydrophobic	false
DuAr	NZ	LYS- 220	3.84	95.48	Pi/Cation	false
DuAr	NZ	LYS- 220	3.6	149.85	Pi/Cation	false
C20	CD2	LEU- 222	3.38	0	Hydrophobic	false
F34	CB	LEU- 235	4.05	0	Hydrophobic	false
C29	CD2	LEU- 235	3.78	0	Hydrophobic	false
C2	CD1	LEU- 324	3.55	0	Hydrophobic	false
C12	CD1	LEU- 324	4.28	0	Hydrophobic	false
C15	CB	ASP- 335	4.25	0	Hydrophobic	false
N16	OD2	ASP- 335	3.08	170.28	H-Bond (Ligand Donor)	false
C30	CD1	LEU- 338	3.31	0	Hydrophobic	false