scPDB - 3krw entry

Protein Data Bank Entry:

PDB ID : 3krw

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2009-11-19

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_HUMAN
AC:	P25098
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.15

Chains:

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

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.557	357.750

% Hydrophobic	% Polar
41.51	58.49
According to VolSite

Ligand :

HET Code:	BA1
Formula:	C28H26N2O10
Molecular weight:	550.513 g/mol
DrugBank ID:	DB04098
Buried Surface Area:	58.1 %
Polar Surface area:	210.12 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
35.7816	-6.68515	54.2679

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
C6'	CD1	ILE- 197	3.8	0	Hydrophobic	false
OXI	N	GLY- 201	2.54	153.43	H-Bond (Protein Donor)	false
C7'	CG1	VAL- 205	4.06	0	Hydrophobic	false
C6'	CG1	VAL- 205	4.15	0	Hydrophobic	false
C2B	CG2	VAL- 205	3.99	0	Hydrophobic	false
C5'	CB	ALA- 218	3.53	0	Hydrophobic	false
C4B	CD1	LEU- 222	4.45	0	Hydrophobic	false
CXE	CD1	LEU- 235	4.03	0	Hydrophobic	false
OXU	OE1	GLU- 239	3.31	128.52	H-Bond (Ligand Donor)	false
OXU	OE2	GLU- 239	2.71	151.41	H-Bond (Ligand Donor)	false
C4'	CG1	VAL- 255	3.75	0	Hydrophobic	false
O5'	O	ASP- 272	2.64	170.6	H-Bond (Ligand Donor)	false
C5'	CG	MET- 274	4.35	0	Hydrophobic	false
O5'	N	MET- 274	3.08	139.53	H-Bond (Protein Donor)	false
N1	O	ALA- 321	3.06	158.33	H-Bond (Ligand Donor)	false
C2'	CD1	LEU- 324	3.39	0	Hydrophobic	false
O1'	OG	SER- 334	2.84	148.35	H-Bond (Protein Donor)	false
O6'	OD2	ASP- 335	3.07	166.69	H-Bond (Ligand Donor)	false
O6'	OD1	ASP- 335	3.09	122.92	H-Bond (Ligand Donor)	false