scPDB - 4lde entry

Protein Data Bank Entry:

PDB ID : 4lde

Resolution :2.790 Å

Experimental Method : X-ray

Deposition Date : 2013-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-2 adrenergic receptor
ID:	ADRB2_HUMAN
AC:	P07550
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.259	2460.375

% Hydrophobic	% Polar
44.58	55.42
According to VolSite

Ligand :

HET Code:	P0G
Formula:	C21H27N2O4
Molecular weight:	371.450 g/mol
DrugBank ID:	-
Buried Surface Area:	71.95 %
Polar Surface area:	95.4 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.53867	-12.9974	-50.5778

Binding mode :

What is Poseview ?

2D View
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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
CAA	CZ3	TRP- 1109	3.37	0	Hydrophobic	false
CAO	CH2	TRP- 1109	4.39	0	Hydrophobic	false
CAB	CG2	THR- 1110	3.98	0	Hydrophobic	false
CAB	CB	ASP- 1113	4.14	0	Hydrophobic	false
OAF	OD1	ASP- 1113	2.84	172.92	H-Bond (Ligand Donor)	false
NAP	OD2	ASP- 1113	2.78	155.18	H-Bond (Ligand Donor)	false
NAP	OD1	ASP- 1113	3.4	123.85	H-Bond (Ligand Donor)	false
NAP	OD2	ASP- 1113	2.78	0	Ionic (Ligand Cationic)	false
NAP	OD1	ASP- 1113	3.4	0	Ionic (Ligand Cationic)	false
CAU	CG1	VAL- 1114	3.56	0	Hydrophobic	false
CAW	CG2	VAL- 1114	4.22	0	Hydrophobic	false
CAK	CG1	VAL- 1117	3.75	0	Hydrophobic	false
CAB	CD1	PHE- 1193	3.72	0	Hydrophobic	false
CAC	CG	PHE- 1193	3.42	0	Hydrophobic	false
CAM	CE2	PHE- 1193	3.6	0	Hydrophobic	false
CAT	CB	PHE- 1193	3.88	0	Hydrophobic	false
NAQ	OG	SER- 1203	2.98	149.3	H-Bond (Ligand Donor)	false
OAE	OG	SER- 1207	2.8	168.23	H-Bond (Ligand Donor)	false
CAU	CB	SER- 1207	4.12	0	Hydrophobic	false
CAM	CZ	PHE- 1289	3.83	0	Hydrophobic	false
CAZ	CZ	PHE- 1289	3.78	0	Hydrophobic	false
OAD	ND2	ASN- 1293	2.71	159.81	H-Bond (Protein Donor)	false
CAC	CE2	TYR- 1308	4.24	0	Hydrophobic	false
CAG	CD1	ILE- 1309	4.21	0	Hydrophobic	false
CAH	CG1	ILE- 1309	3.6	0	Hydrophobic	false
OAF	ND2	ASN- 1312	2.96	152.04	H-Bond (Protein Donor)	false
NAP	OD1	ASN- 1312	2.88	163.91	H-Bond (Ligand Donor)	false