scPDB - 3rfm entry

Protein Data Bank Entry:

PDB ID : 3rfm

Resolution :3.600 Å

Experimental Method : X-ray

Deposition Date : 2011-04-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.320	4.810	4.740	0.320	5.610	13

List of CHEMBLId :

CHEMBL113

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:	20
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.752	928.125

% Hydrophobic	% Polar
68.36	31.64
According to VolSite

Ligand :

HET Code:	CFF
Formula:	C8H10N4O2
Molecular weight:	194.191 g/mol
DrugBank ID:	DB00201
Buried Surface Area:	46.59 %
Polar Surface area:	58.44 Å2

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

Mass center Coordinates

X	Y	Z
7.75657	-33.4076	-32.8478

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
C12	CB	ALA- 63	4.45	0	Hydrophobic	false
C10	CZ	PHE- 168	4.22	0	Hydrophobic	false
C14	CD2	PHE- 168	3.83	0	Hydrophobic	false
C10	CE	MET- 177	4.08	0	Hydrophobic	false
C10	CD2	LEU- 249	3.38	0	Hydrophobic	false
O13	ND2	ASN- 253	3.33	166.12	H-Bond (Protein Donor)	false
C14	SD	MET- 270	3.58	0	Hydrophobic	false
C12	CG2	ILE- 274	3.76	0	Hydrophobic	false