scPDB - 5iub entry

Protein Data Bank Entry:

PDB ID : 5iub

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2016-03-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenosine receptor A2a
ID:	AA2AR_HUMAN
AC:	P29274
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.718
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.661	465.750

% Hydrophobic	% Polar
71.74	28.26
According to VolSite

Ligand :

HET Code:	CLR
Formula:	C27H46O
Molecular weight:	386.654 g/mol
DrugBank ID:	DB04540
Buried Surface Area:	33.54 %
Polar Surface area:	20.23 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	1
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-4.16143	3.79204	19.4138

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
C06	CB	PHE- 168	3.67	0	Hydrophobic	false
DuAr	DuAr	PHE- 168	3.67	0	Aromatic Face/Face	false
C12	CG	GLU- 169	4.34	0	Hydrophobic	false
N01	OE2	GLU- 169	2.81	170.29	H-Bond (Ligand Donor)	false
N01	OD1	ASN- 253	2.84	153.7	H-Bond (Ligand Donor)	false
N26	ND2	ASN- 253	3.18	167.24	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 264	3.66	0	Aromatic Face/Face	false
C17	CB	HIS- 264	3.51	0	Hydrophobic	false
C10	CD1	LEU- 267	3.47	0	Hydrophobic	false
F21	CB	LEU- 267	3.7	0	Hydrophobic	false
C10	CG	MET- 270	4.47	0	Hydrophobic	false
F21	CG	MET- 270	3.81	0	Hydrophobic	false