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AA2AR_HUMAN_1_315_TM

Adenosine receptor A2a [G-protein coupled receptor 1 family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (AA2AR_HUMAN):R: Agonist binding (168, 169, 174, 177)
R: Agonist binding (246, 249, 250, 253)
R: Agonist binding (264:268, 270:272, 274)
2, 4:6, 8, 9, 12, 63, 64, 66:68, 81, 84, 85, 88, 89, 92, 153, 167, 181, 185, 256, 263, 275:278
2, 4:6, 8, 9, 12, 63, 64, 66:68, 81, 84, 85, 88, 89, 92, 153, 167:169, 174, 177, 181, 185, 246, 249, 250, 253, 256, 263:268, 270:272, 274:278

Full PDB list

2ydo, 2ydv, 3eml, 3pwh, 3qak, 3rey, 3uza, 3uzc, 3vg9, 3vga, 4eiy, 4ug2, 4uhr, 5g53, 5iu4, 5iu7, 5iu8, 5iua, 5iub, 5k2a, 5k2b, 5k2c, 5k2d, 5uig (redundant Pocketome entry); 5jtb, 5mzj, 5mzp, 5n2r, 5nlx, 5nm2, 5nm4, 5uvi (unprocessed)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
G
5
S
6
V
8
Y
9
V
1
2
A
6
3
I
6
6
S
6
7
A
8
1
V
8
4
L
8
5
T
8
8
Q
8
9
I
9
2
L
1
6
7
F
1
6
8
E
1
6
9
M
1
7
7
N
1
8
1
C
1
8
5
W
2
4
6
L
2
4
9
H
2
5
0
N
2
5
3
T
2
5
6
H
2
6
4
A
2
6
5
P
2
6
6
L
2
6
7
W
2
6
8
M
2
7
0
Y
2
7
1
L
2
7
2
I
2
7
4
V
2
7
5
S
2
7
7
H
2
7
8
[1]2ydo.a adn19 - . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . .
[1]2ydv.a nec22 . . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . .
[1]3eml.a zma25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3pwh.a zma25 - - . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]3qak.a olc,uka70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3rey.a xac31 - - . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]3uza.a t4g21 - - . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]3uzc.a t4e21 - - . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]4eiy.a ola,zma43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ug2.a ngi36 - . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . .
[1]5g53.b nec22 - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5iu4.a ola,zma43 . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]5iu7.a 6dy,ola48 . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]5iu8.a 6dz,ola43 . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]5iua.a 6dx,ola49 . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]5iub.a 6dv,ola50 . . . . . . . . . . . A . . . . . . . . . . . . . . . . . . . . . . . A .
[1]5k2c.a olc,zma43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5uig.a 8d125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

[download in TSV format]
   
PDB.ch
A1
P
2
M
4
G
5
S
6
V
8
Y
9
V
1
2
A
6
3
I
6
4
I
6
6
S
6
7
T
6
8
A
8
1
V
8
4
L
8
5
T
8
8
Q
8
9
I
9
2
K
1
5
3
L
1
6
7
F
1
6
8
E
1
6
9
M
1
7
4
M
1
7
7
N
1
8
1
C
1
8
5
W
2
4
6
L
2
4
9
H
2
5
0
N
2
5
3
T
2
5
6
S
2
6
3
H
2
6
4
A
2
6
5
P
2
6
6
L
2
6
7
W
2
6
8
M
2
7
0
Y
2
7
1
L
2
7
2
I
2
7
4
V
2
7
5
L
2
7
6
S
2
7
7
H
2
7
8
[1]2ydo.a - - - * . * . . . . . . . . . . A . . . * * . . . . . . . . . . * . . . . * * . . . . . .
[1]2ydv.a - . * * . * . . . . . . . . . . A . . . * * . . . . . . . . . . * . . . . * * . . . . . .
[1]3eml.a - . . . . * . . . . . . . . . . . . - . . * . . . . . . . . . . * . . . . * * . . . . . .
[1]3pwh.a - - - - . * . . . . . . . . . A . . - . . . . . . . . . . . . . * . . * . * . . . . . A .
[1]3qak.a - . . . . * . . . . . . . . . . . . - . * . . . . . . . . . . . . . . . . . * . . . . . .
[1]3rey.a - - - - . . . . . . . . . . . A . . - . . . . . . . . . . . . . * . . * . * * . . . . A .
[1]3uza.a - - - - . * . . . . . . . . . A . . - . . . . . . . . . . . . . * . . * . * * . . . . A .
[1]3uzc.a - - - - . . . . . . . . . . . A . . - . . . . . . . . . . . . . * . . * . * * . . . . A .
[1]4eiy.a . . . . . * . . . . . . . . . . . . . . . * . . . . . . . . . . * . . . . * * . . . . . .
[1]4ug2.a - - - * . * . . . . * . . . . . A . . . * * . . . . . . . . . . * . . . . * * . . . . . .
[1]5g53.b - - - . . * . . . . . . . . . . . . . . * * . . . . . . . . . . * . . . . * * . . . . . .
[1]5iu4.a . . . . . * . . . . . . . . . A . . . . . * . . . . . . . . . . * . . . . * * . . . . A .
[1]5iu7.a . . . . . * . . . . . . . . . A . . . . . * . . . . . . . . . . * . . . . * * . . . . A .
[1]5iu8.a . . . . . * . . . . . . . . . A . . . . . * . . . . . . . . . . * . . . . * * . . . . A .
[1]5iua.a . . . . . * . . . . . . . . . A . . . . . * . . . . . . . . . . * . . . . * * . . . . A .
[1]5iub.a . . . . . * . . . . . . . . . A . . . . * * . . . . . . . . . . * . . . . * * . . . . A .
[1]5k2c.a . . . . . * . . . . . . . . . . . . . . . * . . . . . . . . . . * . . . . * * . . . . . .
[1]5uig.a - . . . . . . . . . . . . . . . . . - . * * . . . . . . . . . . * . . * . * * . . . . . .

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
2ydo.a:adn
2ydv.a:nec
3eml.a:zma
3pwh.a:zma
3qak.a:olc,uka
3rey.a:xac
3uza.a:t4g
3uzc.a:t4e
4eiy.a:ola,zma
4ug2.a:ngi
5g53.b:nec
5iu4.a:ola,zma
5iu7.a:6dy,ola
5iu8.a:6dz,ola
5iua.a:6dx,ola
5iub.a:6dv,ola
5k2c.a:olc,zma
5uig.a:8d1
[1] 2ydo.a
0
0 0.3 2.4 8.7 5.6 0.7 0.8 2.6 0 0 2.6 3.6 3.0 2.8 2.9 2.6 1.7
[1] 2ydv.a 0
0
0.7 2.6 8.6 5.8 1.1 0.8 2.8 0 0 2.8 3.9 3.9 3.3 3.5 4.2 1.7
[1] 3eml.a 0.3 0.6
0
2.9 8.4 3.9 0.3 0.2 0 0.6 0.3 0 0.2 0.3 0.2 0.1 0 1.7
[1] 3pwh.a 0.2 0.1 0.1
0
6.0 1.8 0.4 0 1.9 0.6 0.2 2.4 2.9 2.9 1.9 3.1 2.5 0.5
[1] 3qak.a 0 0 1.1 2.7
0
4.5 1.0 1.1 0.9 0 0.1 0.7 1.0 1.0 1.1 1.1 1.0 2.6
[1] 3rey.a 0.2 0.4 0.3 0.7 6.3
0.1
0.5 0.5 2.7 0.5 0.2 2.7 3.2 2.8 2.7 3.4 3.0 0.3
[1] 3uza.a 0.4 0.4 0.3 0.3 6.6 3.8
0
0 3.9 0.7 0.2 3.5 4.9 4.2 3.6 4.4 3.4 0.4
[1] 3uzc.a 0.3 0.5 0.3 0.7 7.2 1.5 0.1
0
3.2 0.6 0.3 2.9 3.5 3.2 3.1 3.8 2.5 0.5
[1] 4eiy.a 0.3 0.6 0 4.4 8.1 3.3 0.6 0.2
0
0.6 0.3 0 0.1 0.1 0 0.1 0 2.7
[1] 4ug2.a 0.1 0 0.7 4.9 9.1 6.1 1.2 1.1 3.2
0
0 2.6 3.6 3.6 2.7 2.8 2.3 3.3
[1] 5g53.b 0 0.1 0.7 3.2 9.6 5.5 1.3 1.3 3.0 0.1
0
2.8 3.9 3.7 2.7 2.7 2.6 1.8
[1] 5iu4.a 0.2 0.6 0 4.4 8.1 3.7 0.5 0.2 0 0.6 0.3
0
0 0.1 0 0 0 2.8
[1] 5iu7.a 0.3 0.6 0 4.1 8.2 3.4 0.5 0.2 0 0.6 0.3 0
0
0 0 0 0 2.6
[1] 5iu8.a 0.3 0.6 0 4.0 7.8 3.6 0.5 0.3 0 0.6 0.3 0 0
0
0 0 0.1 2.3
[1] 5iua.a 0.2 0.6 0 4.4 7.6 3.5 0.4 0.2 0 0.6 0.3 0 0.1 0.1
0
0.1 0.1 2.7
[1] 5iub.a 0.4 0.6 0 4.1 7.9 4.1 0.5 0.4 0 0.6 0.4 0 0 0.1 0
0
0 2.2
[1] 5k2c.a 0.2 0.5 0 4.0 8.3 3.2 0.4 0.1 0.1 0.6 0.2 0 0 0.1 0.1 0
0
2.1
[1] 5uig.a 0 0.5 3.3 2.3 12 2.3 0.8 0.5 4.0 2.5 0.3 3.8 3.8 4.2 3.6 3.2 2.9
0.1
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
2ydo.a
2ydv.a
3eml.a
3pwh.a
3qak.a
3rey.a
3uza.a
3uzc.a
4eiy.a
4ug2.a
5g53.b
5iu4.a
5iu7.a
5iu8.a
5iua.a
5iub.a
5k2c.a
5uig.a
[1] 2ydo.a
0
.07 .14 .28 .26 .25 .26 .25 .13 .10 .08 .12 .14 .13 .12 .12 .15 .20
[1] 2ydv.a .07
0
.17 .28 .25 .26 .26 .26 .16 .11 .08 .16 .16 .17 .16 .17 .18 .21
[1] 3eml.a .14 .17
0
.22 .26 .18 .18 .18 .03 .17 .15 .05 .05 .05 .05 .07 .04 .12
[1] 3pwh.a .28 .28 .22
0
.22 .13 .05 .12 .20 .30 .27 .19 .18 .18 .19 .20 .20 .25
[1] 3qak.a .26 .25 .26 .22
0
.21 .20 .22 .25 .28 .26 .25 .25 .23 .24 .24 .27 .33
[1] 3rey.a .25 .26 .18 .13 .21
0
.09 .06 .18 .27 .24 .17 .17 .17 .17 .19 .15 .23
[1] 3uza.a .26 .26 .18 .05 .20 .09
0
.07 .17 .27 .24 .16 .15 .15 .16 .17 .16 .23
[1] 3uzc.a .25 .26 .18 .12 .22 .06 .07
0
.18 .27 .23 .17 .16 .17 .17 .19 .16 .21
[1] 4eiy.a .13 .16 .03 .20 .25 .18 .17 .18
0
.15 .13 .03 .03 .03 .02 .05 .03 .15
[1] 4ug2.a .10 .11 .17 .30 .28 .27 .27 .27 .15
0
.09 .15 .15 .16 .15 .17 .17 .21
[1] 5g53.b .08 .08 .15 .27 .26 .24 .24 .23 .13 .09
0
.12 .13 .13 .13 .13 .14 .19
[1] 5iu4.a .12 .16 .05 .19 .25 .17 .16 .17 .03 .15 .12
0
.02 .02 .01 .03 .03 .15
[1] 5iu7.a .14 .16 .05 .18 .25 .17 .15 .16 .03 .15 .13 .02
0
.03 .03 .04 .05 .14
[1] 5iu8.a .13 .17 .05 .18 .23 .17 .15 .17 .03 .16 .13 .02 .03
0
.02 .02 .05 .15
[1] 5iua.a .12 .16 .05 .19 .24 .17 .16 .17 .02 .15 .13 .01 .03 .02
0
.04 .04 .17
[1] 5iub.a .12 .17 .07 .20 .24 .19 .17 .19 .05 .17 .13 .03 .04 .02 .04
0
.06 .15
[1] 5k2c.a .15 .18 .04 .20 .27 .15 .16 .16 .03 .17 .14 .03 .05 .05 .04 .06
0
.15
[1] 5uig.a .20 .21 .12 .25 .33 .23 .23 .21 .15 .21 .19 .15 .14 .15 .17 .15 .15
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.6 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
2ydo.a
2ydv.a
3eml.a
3pwh.a
3qak.a
3rey.a
3uza.a
3uzc.a
4eiy.a
4ug2.a
5g53.b
5iu4.a
5iu7.a
5iu8.a
5iua.a
5iub.a
5k2c.a
5uig.a
[1] 2ydo.a
0
0.2 1.4 1.4 1.3 1.3 1.4 1.4 1.3 0.6 0.4 1.2 1.3 1.2 1.3 1.2 1.3 1.6
[1] 2ydv.a 0.2
0
2.6 1.4 2.3 1.3 1.4 1.3 2.1 0.6 0.3 2.0 2.1 2.0 2.1 2.0 2.1 2.9
[1] 3eml.a 1.4 2.6
0
0.8 1.7 0.7 0.7 0.7 0.8 1.6 1.4 0.8 0.8 0.8 0.7 0.8 0.7 0.9
[1] 3pwh.a 1.4 1.4 0.8
0
1.7 0.4 0.4 0.4 0.7 1.6 1.4 0.7 0.7 0.7 0.7 0.7 0.7 0.9
[1] 3qak.a 1.3 2.3 1.7 1.7
0
1.6 1.6 1.6 1.6 1.4 1.4 1.6 1.6 1.5 1.6 1.6 1.6 2.0
[1] 3rey.a 1.3 1.3 0.7 0.4 1.6
0
0.4 0.3 0.6 1.4 1.3 0.6 0.6 0.6 0.6 0.6 0.6 0.8
[1] 3uza.a 1.4 1.4 0.7 0.4 1.6 0.4
0
0.2 0.6 1.5 1.3 0.6 0.6 0.6 0.6 0.6 0.6 0.8
[1] 3uzc.a 1.4 1.3 0.7 0.4 1.6 0.3 0.2
0
0.6 1.5 1.3 0.6 0.6 0.6 0.6 0.6 0.6 0.8
[1] 4eiy.a 1.3 2.1 0.8 0.7 1.6 0.6 0.6 0.6
0
1.4 1.2 0.2 0.2 0.2 0.2 0.2 0.2 1.2
[1] 4ug2.a 0.6 0.6 1.6 1.6 1.4 1.4 1.5 1.5 1.4
0
0.6 1.4 1.4 1.4 1.5 1.4 1.5 1.6
[1] 5g53.b 0.4 0.3 1.4 1.4 1.4 1.3 1.3 1.3 1.2 0.6
0
1.2 1.2 1.2 1.2 1.2 1.2 1.5
[1] 5iu4.a 1.2 2.0 0.8 0.7 1.6 0.6 0.6 0.6 0.2 1.4 1.2
0
0.1 0.1 0.1 0.1 0.3 1.2
[1] 5iu7.a 1.3 2.1 0.8 0.7 1.6 0.6 0.6 0.6 0.2 1.4 1.2 0.1
0
0.2 0.1 0.2 0.2 1.2
[1] 5iu8.a 1.2 2.0 0.8 0.7 1.5 0.6 0.6 0.6 0.2 1.4 1.2 0.1 0.2
0
0.2 0.1 0.3 1.3
[1] 5iua.a 1.3 2.1 0.7 0.7 1.6 0.6 0.6 0.6 0.2 1.5 1.2 0.1 0.1 0.2
0
0.1 0.2 1.2
[1] 5iub.a 1.2 2.0 0.8 0.7 1.6 0.6 0.6 0.6 0.2 1.4 1.2 0.1 0.2 0.1 0.1
0
0.3 1.3
[1] 5k2c.a 1.3 2.1 0.7 0.7 1.6 0.6 0.6 0.6 0.2 1.5 1.2 0.3 0.2 0.3 0.2 0.3
0
1.2
[1] 5uig.a 1.6 2.9 0.9 0.9 2.0 0.8 0.8 0.8 1.2 1.6 1.5 1.2 1.2 1.3 1.2 1.3 1.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.8 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
2ydo.a
2ydv.a
3eml.a
3pwh.a
3qak.a
3rey.a
3uza.a
3uzc.a
4eiy.a
4ug2.a
5g53.b
5iu4.a
5iu7.a
5iu8.a
5iua.a
5iub.a
5k2c.a
5uig.a
[1] 2ydo.a
0
0.3 1.6 2.2 1.7 1.9 1.9 1.9 1.4 0.8 0.5 1.4 1.4 1.4 1.4 1.4 1.5 2.1
[1] 2ydv.a 0.3
0
2.3 2.2 2.2 1.9 2.0 1.9 2.0 0.8 0.4 2.0 2.0 2.0 2.0 2.0 2.1 2.9
[1] 3eml.a 1.6 2.3
0
1.9 2.0 1.6 1.5 1.6 0.9 1.7 1.6 0.9 0.9 1.0 0.9 0.9 0.9 1.5
[1] 3pwh.a 2.2 2.2 1.9
0
2.4 1.4 1.0 1.4 1.9 2.3 2.3 1.9 1.9 1.9 1.9 1.9 1.9 2.2
[1] 3qak.a 1.7 2.2 2.0 2.4
0
2.1 2.1 2.1 2.0 1.9 1.8 1.9 2.0 1.9 1.9 1.9 2.0 2.6
[1] 3rey.a 1.9 1.9 1.6 1.4 2.1
0
1.2 0.5 1.6 2.0 1.9 1.6 1.5 1.6 1.5 1.6 1.6 2.0
[1] 3uza.a 1.9 2.0 1.5 1.0 2.1 1.2
0
1.2 1.6 2.1 2.0 1.6 1.6 1.6 1.6 1.6 1.6 2.0
[1] 3uzc.a 1.9 1.9 1.6 1.4 2.1 0.5 1.2
0
1.6 2.0 1.9 1.6 1.5 1.6 1.5 1.6 1.6 1.9
[1] 4eiy.a 1.4 2.0 0.9 1.9 2.0 1.6 1.6 1.6
0
1.6 1.5 0.2 0.2 0.4 0.2 0.3 0.4 1.7
[1] 4ug2.a 0.8 0.8 1.7 2.3 1.9 2.0 2.1 2.0 1.6
0
0.7 1.6 1.6 1.6 1.6 1.6 1.6 2.1
[1] 5g53.b 0.5 0.4 1.6 2.3 1.8 1.9 2.0 1.9 1.5 0.7
0
1.4 1.5 1.5 1.5 1.4 1.5 2.0
[1] 5iu4.a 1.4 2.0 0.9 1.9 1.9 1.6 1.6 1.6 0.2 1.6 1.4
0
0.1 0.4 0.1 0.1 0.4 1.7
[1] 5iu7.a 1.4 2.0 0.9 1.9 2.0 1.5 1.6 1.5 0.2 1.6 1.5 0.1
0
0.4 0.1 0.2 0.4 1.7
[1] 5iu8.a 1.4 2.0 1.0 1.9 1.9 1.6 1.6 1.6 0.4 1.6 1.5 0.4 0.4
0
0.4 0.4 0.4 1.7
[1] 5iua.a 1.4 2.0 0.9 1.9 1.9 1.5 1.6 1.5 0.2 1.6 1.5 0.1 0.1 0.4
0
0.2 0.4 1.7
[1] 5iub.a 1.4 2.0 0.9 1.9 1.9 1.6 1.6 1.6 0.3 1.6 1.4 0.1 0.2 0.4 0.2
0
0.5 1.7
[1] 5k2c.a 1.5 2.1 0.9 1.9 2.0 1.6 1.6 1.6 0.4 1.6 1.5 0.4 0.4 0.4 0.4 0.5
0
1.7
[1] 5uig.a 2.1 2.9 1.5 2.2 2.6 2.0 2.0 1.9 1.7 2.1 2.0 1.7 1.7 1.7 1.7 1.7 1.7
0
[Binding site full-atom RMSD matrix]







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