scPDB - 4uhr entry

Protein Data Bank Entry:

PDB ID : 4uhr

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2015-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.200	7.490	7.560	0.500	8.370	26

List of CHEMBLId :

CHEMBL331372

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:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.735	526.500

% Hydrophobic	% Polar
71.15	28.85
According to VolSite

Ligand :

HET Code:	NGI
Formula:	C23H28N7O6
Molecular weight:	498.512 g/mol
DrugBank ID:	-
Buried Surface Area:	54.97 %
Polar Surface area:	200.56 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-18.4468	6.32453	-42.5416

Binding mode :

What is Poseview ?

2D View
3D View

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	CG2	ILE- 66	4.44	0	Hydrophobic	false
C4	CG1	VAL- 84	4.12	0	Hydrophobic	false
C5	CG1	VAL- 84	4.21	0	Hydrophobic	false
C4	CD2	LEU- 85	4.06	0	Hydrophobic	false
C1	CB	THR- 88	4.15	0	Hydrophobic	false
C4	CG2	THR- 88	4.36	0	Hydrophobic	false
N1	OG1	THR- 88	2.9	124.87	H-Bond (Ligand Donor)	false
C1	CB	ALA- 89	3.93	0	Hydrophobic	false
C1	CD1	ILE- 92	4.22	0	Hydrophobic	false
C5	CE2	PHE- 168	3.76	0	Hydrophobic	false
C12	CB	PHE- 168	3.54	0	Hydrophobic	false
DuAr	DuAr	PHE- 168	3.78	0	Aromatic Face/Face	false
N4	OE2	GLU- 169	3.39	161.34	H-Bond (Ligand Donor)	false
C15	CG	GLU- 169	4.22	0	Hydrophobic	false
C16	CB	GLU- 169	4.44	0	Hydrophobic	false
C1	CB	CYS- 185	3.94	0	Hydrophobic	false
C7	CZ3	TRP- 246	3.79	0	Hydrophobic	false
C7	CD2	LEU- 249	3.79	0	Hydrophobic	false
O1	NE2	HIS- 250	3.04	138.14	H-Bond (Protein Donor)	false
N3	ND2	ASN- 253	3.45	167.05	H-Bond (Protein Donor)	false
N4	OD1	ASN- 253	2.96	146.94	H-Bond (Ligand Donor)	false
C21	CD1	LEU- 267	3.45	0	Hydrophobic	false
C6	CG2	ILE- 274	4.45	0	Hydrophobic	false
C13	CD1	ILE- 274	3.79	0	Hydrophobic	false
O4	OG	SER- 277	2.89	167.31	H-Bond (Ligand Donor)	false
C7	CB	SER- 277	4.27	0	Hydrophobic	false
O3	NE2	HIS- 278	2.96	153.36	H-Bond (Ligand Donor)	false