scPDB - 3pwh entry

Protein Data Bank Entry:

PDB ID : 3pwh

Resolution :3.300 Å

Experimental Method : X-ray

Deposition Date : 2010-12-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.190	8.910	8.890	0.610	10.000	13

List of CHEMBLId :

CHEMBL113142

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:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.645	1053.000

% Hydrophobic	% Polar
66.35	33.65
According to VolSite

Ligand :

HET Code:	ZMA
Formula:	C16H15N7O2
Molecular weight:	337.336 g/mol
DrugBank ID:	DB08770
Buried Surface Area:	47.4 %
Polar Surface area:	127.39 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
49.2246	23.2556	33.1312

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
O4	O	ALA- 63	3.45	129.37	H-Bond (Ligand Donor)	false
C3	CB	SER- 67	3.43	0	Hydrophobic	false
C9	CB	PHE- 168	3.95	0	Hydrophobic	false
DuAr	DuAr	PHE- 168	3.65	0	Aromatic Face/Face	false
N10	OE1	GLU- 169	3.31	129.32	H-Bond (Ligand Donor)	false
O25	ND2	ASN- 253	3.13	151.18	H-Bond (Protein Donor)	false
C2	CB	TYR- 271	4.49	0	Hydrophobic	false
C8	CD1	ILE- 274	4.39	0	Hydrophobic	false
C7	CD1	ILE- 274	4	0	Hydrophobic	false