scPDB - 5d6l entry

Protein Data Bank Entry:

PDB ID : 5d6l

Resolution :3.200 Å

Experimental Method : X-ray

Deposition Date : 2015-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.940	9.940	9.940	0.000	9.940	1

List of CHEMBLId :

CHEMBL324665

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:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.214	1107.000

% Hydrophobic	% Polar
51.83	48.17
According to VolSite

Ligand :

HET Code:	CAU
Formula:	C18H23N2O2
Molecular weight:	299.387 g/mol
DrugBank ID:	DB07543
Buried Surface Area:	69.81 %
Polar Surface area:	61.86 Å2

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

Mass center Coordinates

X	Y	Z
23.6522	8.76945	7.084

Binding mode :

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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
C22	CH2	TRP- 109	3.66	0	Hydrophobic	false
C21	CG2	THR- 110	4.25	0	Hydrophobic	false
O17	OD2	ASP- 113	3.37	124.53	H-Bond (Ligand Donor)	false
O17	OD1	ASP- 113	2.54	176.58	H-Bond (Ligand Donor)	false
N19	OD2	ASP- 113	2.81	175.86	H-Bond (Ligand Donor)	false
N19	OD2	ASP- 113	2.81	0	Ionic (Ligand Cationic)	false
N19	OD1	ASP- 113	3.62	0	Ionic (Ligand Cationic)	false
C13	CG2	VAL- 114	3.99	0	Hydrophobic	false
C10	CG1	VAL- 114	3.6	0	Hydrophobic	false
C15	CG2	VAL- 117	4	0	Hydrophobic	false
C12	CB	VAL- 117	3.97	0	Hydrophobic	false
C11	CG1	VAL- 117	4.27	0	Hydrophobic	false
C21	CB	PHE- 193	4.22	0	Hydrophobic	false
C1	CG2	THR- 195	4.26	0	Hydrophobic	false
N7	OG	SER- 203	3.24	130.82	H-Bond (Ligand Donor)	false
C10	CB	SER- 207	3.76	0	Hydrophobic	false
C16	CZ3	TRP- 286	4.08	0	Hydrophobic	false
C16	CZ	PHE- 289	3.79	0	Hydrophobic	false
C15	CE2	PHE- 289	4.11	0	Hydrophobic	false
O17	ND2	ASN- 312	3.14	138.17	H-Bond (Protein Donor)	false
N19	OD1	ASN- 312	2.92	157.99	H-Bond (Ligand Donor)	false