scPDB - 4ami entry

Protein Data Bank Entry:

PDB ID : 4ami

Resolution :3.200 Å

Experimental Method : X-ray

Deposition Date : 2012-03-11

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:	0.000
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.088	1059.750

% Hydrophobic	% Polar
50.32	49.68
According to VolSite

Ligand :

HET Code:	G90
Formula:	C22H26N3O2
Molecular weight:	364.461 g/mol
DrugBank ID:	-
Buried Surface Area:	62.51 %
Polar Surface area:	85.65 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-25.2884	-12.1174	27.7154

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
CB	CH2	TRP- 117	4.44	0	Hydrophobic	false
C2	CG2	THR- 118	3.72	0	Hydrophobic	false
O1	OD1	ASP- 121	2.56	125.5	H-Bond (Ligand Donor)	false
O1	OD2	ASP- 121	2.91	163.87	H-Bond (Ligand Donor)	false
N	OD2	ASP- 121	3.19	0	Ionic (Ligand Cationic)	false
C6	CG2	VAL- 122	3.65	0	Hydrophobic	false
C10	CG1	VAL- 122	3.62	0	Hydrophobic	false
C5	CG1	VAL- 125	4.26	0	Hydrophobic	false
C11	CG1	VAL- 125	3.25	0	Hydrophobic	false
NE1	O	CYS- 199	2.85	156.52	H-Bond (Ligand Donor)	false
CZ2	CB	ASP- 200	4.26	0	Hydrophobic	false
C1	CB	PHE- 201	3.63	0	Hydrophobic	false
C2	CB	PHE- 201	4.05	0	Hydrophobic	false
C8	CB	SER- 211	4.15	0	Hydrophobic	false
C10	CB	SER- 215	3.48	0	Hydrophobic	false
C5	CZ3	TRP- 303	3.83	0	Hydrophobic	false
C5	CE2	PHE- 306	3.36	0	Hydrophobic	false
C4	CZ	PHE- 306	3.61	0	Hydrophobic	false
C1	CZ	PHE- 306	4.46	0	Hydrophobic	false
C5	CZ	PHE- 307	4.27	0	Hydrophobic	false
CZ3	CG2	VAL- 326	3.74	0	Hydrophobic	false
O1	ND2	ASN- 329	3.26	147.15	H-Bond (Protein Donor)	false