scPDB - 3zpq entry

Protein Data Bank Entry:

PDB ID : 3zpq

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-03-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-1 adrenergic receptor
ID:	ADRB1_MELGA
AC:	P07700
Organism:	Meleagris gallopavo
Reign:	Eukaryota
TaxID:	9103
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.028
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.915	810.000

% Hydrophobic	% Polar
51.25	48.75
According to VolSite

Ligand :

HET Code:	XF5
Formula:	C12H16N3
Molecular weight:	202.276 g/mol
DrugBank ID:	-
Buried Surface Area:	66.21 %
Polar Surface area:	35.64 Å2

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

Mass center Coordinates

X	Y	Z
-21.6693	-11.8777	25.6702

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
N13	OD2	ASP- 121	3.41	0	Ionic (Ligand Cationic)	false
N13	OD1	ASP- 121	3.92	0	Ionic (Ligand Cationic)	false
C2	CG2	VAL- 122	3.6	0	Hydrophobic	false
C15	CG2	VAL- 125	4.32	0	Hydrophobic	false
C2	CG2	VAL- 125	4.17	0	Hydrophobic	false
C11	CD2	PHE- 201	3.96	0	Hydrophobic	false
N7	OG	SER- 211	3.14	165.32	H-Bond (Ligand Donor)	false
C1	CB	SER- 215	4.21	0	Hydrophobic	false
C15	CZ3	TRP- 303	3.52	0	Hydrophobic	false
C11	CZ	PHE- 306	4.06	0	Hydrophobic	false
C15	CE2	PHE- 306	3.45	0	Hydrophobic	false
C15	CZ	PHE- 307	4.48	0	Hydrophobic	false