scPDB - 3qak entry

Protein Data Bank Entry:

PDB ID : 3qak

Resolution :2.710 Å

Experimental Method : X-ray

Deposition Date : 2011-01-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.400	8.400	8.400	0.000	8.400	2

List of CHEMBLId :

CHEMBL1096896

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 %

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.520	550.125

% Hydrophobic	% Polar
63.19	36.81
According to VolSite

Ligand :

HET Code:	UKA
Formula:	C40H47N11O6
Molecular weight:	777.871 g/mol
DrugBank ID:	DB12691
Buried Surface Area:	61.94 %
Polar Surface area:	220.77 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	7
Rings:	7
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
-6.97202	-9.26037	56.0753

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
C3	CG2	VAL- 84	4.1	0	Hydrophobic	false
C4	CG2	VAL- 84	4.17	0	Hydrophobic	false
C3	CD2	LEU- 85	4.1	0	Hydrophobic	false
N2	OG1	THR- 88	3	162.61	H-Bond (Ligand Donor)	false
C3	CG2	THR- 88	4.49	0	Hydrophobic	false
C7	CB	THR- 88	4.06	0	Hydrophobic	false
C7	CD1	ILE- 92	3.32	0	Hydrophobic	false
C4	CE1	PHE- 168	3.82	0	Hydrophobic	false
C13	CD2	PHE- 168	4.27	0	Hydrophobic	false
DuAr	DuAr	PHE- 168	3.61	0	Aromatic Face/Face	false
N8	OE1	GLU- 169	2.79	174.63	H-Bond (Ligand Donor)	false
N8	OE2	GLU- 169	3.16	124.77	H-Bond (Ligand Donor)	false
N9	OE2	GLU- 169	2.67	138.17	H-Bond (Ligand Donor)	false
C13	CB	GLU- 169	4.35	0	Hydrophobic	false
C20	CG	GLU- 169	3.56	0	Hydrophobic	false
C7	CH2	TRP- 246	4.16	0	Hydrophobic	false
C2	CZ3	TRP- 246	3.97	0	Hydrophobic	false
C2	CD2	LEU- 249	3.65	0	Hydrophobic	false
C25	CD1	LEU- 249	3.96	0	Hydrophobic	false
C26	CG2	ILE- 252	4.22	0	Hydrophobic	false
N3	ND2	ASN- 253	3.42	169.42	H-Bond (Protein Donor)	false
N6	OD1	ASN- 253	2.98	155.54	H-Bond (Ligand Donor)	false
C18	CG2	THR- 256	3.39	0	Hydrophobic	false
C37	CB	HIS- 264	3.92	0	Hydrophobic	false
C33	CD2	LEU- 267	3.74	0	Hydrophobic	false
C36	CE	MET- 270	4.39	0	Hydrophobic	false
C17	CE	MET- 270	4	0	Hydrophobic	false
C24	CB	MET- 270	3.57	0	Hydrophobic	false
C32	CE	MET- 270	3.66	0	Hydrophobic	false
C22	CE	MET- 270	3.37	0	Hydrophobic	false
O6	OH	TYR- 271	2.73	143.75	H-Bond (Protein Donor)	false
C1	CG2	ILE- 274	4.38	0	Hydrophobic	false
C24	CD1	ILE- 274	3.55	0	Hydrophobic	false
C2	CB	SER- 277	4.33	0	Hydrophobic	false
O2	OG	SER- 277	2.95	157.43	H-Bond (Ligand Donor)	false
O3	NE2	HIS- 278	2.84	151.97	H-Bond (Ligand Donor)	false