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ADRB2_HUMAN_26_357_Galpha

Beta-2 adrenergic receptor [G-protein coupled receptor 1 family. Adrenergic receptor subfamily. ADRB2 sub-subfamily]

Composition of the binding site

Protein chains monomer
A1 (ADRB2_HUMAN):54, 58, 61:66, 68, 69, 72, 127, 131, 134:142, 219, 222:230, 232, 233, 261:276, 278, 325:332, 334:33654, 58, 61:66, 68, 69, 72, 127, 131, 134:142, 219, 222:230, 232, 233, 261:276, 278, 325:332, 334:336

Full PDB list

2r4r, 2r4s, 2rh1, 3d4s, 3kj6, 3ny8, 3ny9, 3nya, 3p0g, 3pds, 3sn6, 4gbr, 4lde, 4ldl, 4ldo, 4qkx, 5d5a, 5d5b, 5d6l, 5jqh, 5x7d (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
V
5
4
I
5
8
F
6
1
R
6
3
L
6
4
Q
6
5
T
6
6
T
6
8
N
6
9
I
7
2
I
1
2
7
R
1
3
1
A
1
3
4
I
1
3
5
T
1
3
6
P
1
3
8
F
1
3
9
K
1
4
0
V
2
2
2
F
2
2
3
E
2
2
5
A
2
2
6
K
2
2
7
Q
2
2
9
L
2
3
0
K
2
3
2
I
2
3
3
K
2
6
3
F
2
6
4
K
2
6
7
E
2
6
8
H
2
6
9
K
2
7
0
A
2
7
1
T
2
7
4
L
2
7
5
I
2
7
8
I
3
2
5
Y
3
2
6
R
3
2
8
S
3
2
9
P
3
3
0
D
3
3
1
F
3
3
2
[1]3p0g.a FSI-H-YGAVLY83 . . . . . . . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . . . .
[1]3sn6.r CRDIIQRMHLRQYELL145 . . . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . .
[1]4lde.a FALN-H-FGAIIYD98 . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[2]3d4s.a none . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[2]5d5a.a bu16 . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[2]5d5b.a none . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[3]5jqh.a TFSI32 . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[3]5jqh.b TFSI32 . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .
[4]5x7d.a 8vs,bu149 . . . . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . .

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
V
5
4
I
5
8
F
6
1
E
6
2
R
6
3
L
6
4
Q
6
5
T
6
6
T
6
8
N
6
9
I
7
2
I
1
2
7
R
1
3
1
A
1
3
4
I
1
3
5
T
1
3
6
S
1
3
7
P
1
3
8
F
1
3
9
K
1
4
0
Y
1
4
1
Q
1
4
2
Y
2
1
9
V
2
2
2
F
2
2
3
Q
2
2
4
E
2
2
5
A
2
2
6
K
2
2
7
R
2
2
8
Q
2
2
9
L
2
3
0
K
2
3
2
I
2
3
3
S
2
6
1
S
2
6
2
K
2
6
3
F
2
6
4
C
2
6
5
L
2
6
6
K
2
6
7
E
2
6
8
H
2
6
9
K
2
7
0
A
2
7
1
L
2
7
2
K
2
7
3
T
2
7
4
L
2
7
5
G
2
7
6
I
2
7
8
I
3
2
5
Y
3
2
6
C
3
2
7
R
3
2
8
S
3
2
9
P
3
3
0
D
3
3
1
F
3
3
2
I
3
3
4
A
3
3
5
F
3
3
6
[1]3p0g.a . . . . . . . . . . . . * . . . . * . . . . . . . . . . . - - - - - - - - - - . . . . . * . . . . . . . . . . * . * * . . .
[1]3sn6.r . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . * * . . - - - - . . . . . . . . . . . . . . * . . * * * * . . .
[1]4lde.a . . . . . . . . . . . . * * . . . . . . . . . . . . . . . . . . - - - - . . A . * . . . . . . . . . . . . . . * . * * . . .
[2]3d4s.a . . . . . . . . . . . . . . . . . . * * * . * . * . * * . . * * - - - - . * * * * * * * * * * * * . . . . . . . . * * . . .
[2]5d5a.a . . . . . . . . . . . . . . . . . . . * * . * . * . * * * . * * - - - - . * * * * * * * * * * . * . . . . . . . . * * . . .
[2]5d5b.a . . . . . . . . . . . . . . . . . . . * * . * . * . * * * . * * - - - - . * * * * * * * * * * . * . . . . . . . . * * . . .
[3]5jqh.a . . . . * . . . . . . . * . . . . * * * * * * . * . * * . . * * - - - D . . A * . * * * * * * . * . . . . . . . . . * . . .
[3]5jqh.b . . . . * . . . . . . . . . . . . * * * * * * . * . * * * . * * - - I D . . A * . * * * * * * . * . . . . . . . . . * . . .
[4]5x7d.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
3p0g.a:FSI-H-YGAVLY
3sn6.r:CRDIIQRMHLRQYELL
4lde.a:FALN-H-FGAIIYD
3d4s.a is apo
5d5a.a:bu1
5d5b.a is apo
5jqh.a:TFSI
5jqh.b:TFSI
5x7d.a:8vs,bu1
[1] 3p0g.a
0.1
5.5 0.5 - 0.2 - 1.3 1.6 9.0
[1] 3sn6.r 5.5
0
5.6 - 0.5 - 1.2 1.8 11
[1] 4lde.a 0.1 7.0
0.1
- 0.1 - 1.5 1.7 8.3
[2] 3d4s.a 32 45 37
-
0.9 - 0.6 0.9 6.8
[2] 5d5a.a 36 43 38 -
0
- 0.1 0.1 5.1
[2] 5d5b.a 35 44 35 - 0
-
0.2 0.3 5.2
[3] 5jqh.a 32 46 36 - 1.3 -
0.1
0.1 8.0
[3] 5jqh.b 33 45 37 - 1.3 - 0.1
0.1
7.2
[4] 5x7d.a 34 44 35 - 0.1 - 0.1 0.2
0.1
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (4 clusters)

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

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
3p0g.a
3sn6.r
4lde.a
3d4s.a
5d5a.a
5d5b.a
5jqh.a
5jqh.b
5x7d.a
[1] 3p0g.a
0
.16 .07 .93 .89 .90 .92 .91 .98
[1] 3sn6.r .16
0
.17 .90 .85 .86 .91 .91 .96
[1] 4lde.a .07 .17
0
.93 .89 .89 .94 .94 .97
[2] 3d4s.a .93 .90 .93
0
.18 .16 .34 .35 .29
[2] 5d5a.a .89 .85 .89 .18
0
.04 .31 .29 .25
[2] 5d5b.a .90 .86 .89 .16 .04
0
.32 .30 .23
[3] 5jqh.a .92 .91 .94 .34 .31 .32
0
.08 .34
[3] 5jqh.b .91 .91 .94 .35 .29 .30 .08
0
.33
[4] 5x7d.a .98 .96 .97 .29 .25 .23 .34 .33
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 3.2 Å)

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

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3p0g.a
3sn6.r
4lde.a
3d4s.a
5d5a.a
5d5b.a
5jqh.a
5jqh.b
5x7d.a
[1] 3p0g.a
0
1.7 0.8 5.0 4.8 4.7 5.0 5.0 4.7
[1] 3sn6.r 1.7
0
2.1 6.0 5.8 5.8 6.2 6.2 5.7
[1] 4lde.a 0.8 2.1
0
5.6 5.4 5.4 6.4 6.5 5.3
[2] 3d4s.a 5.0 6.0 5.6
0
0.8 0.8 2.3 2.4 0.8
[2] 5d5a.a 4.8 5.8 5.4 0.8
0
0.2 2.4 2.5 0.8
[2] 5d5b.a 4.7 5.8 5.4 0.8 0.2
0
2.4 2.4 0.8
[3] 5jqh.a 5.0 6.2 6.4 2.3 2.4 2.4
0
0.4 2.5
[3] 5jqh.b 5.0 6.2 6.5 2.4 2.5 2.4 0.4
0
2.6
[4] 5x7d.a 4.7 5.7 5.3 0.8 0.8 0.8 2.5 2.6
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 2.5 Å)

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

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3p0g.a
3sn6.r
4lde.a
3d4s.a
5d5a.a
5d5b.a
5jqh.a
5jqh.b
5x7d.a
[1] 3p0g.a
0
2.1 1.3 5.8 5.5 5.5 5.8 5.7 5.7
[1] 3sn6.r 2.1
0
2.7 6.3 6.0 6.0 6.4 6.3 6.1
[1] 4lde.a 1.3 2.7
0
6.0 5.8 5.8 6.4 6.5 5.8
[2] 3d4s.a 5.8 6.3 6.0
0
1.4 1.3 3.0 3.0 1.3
[2] 5d5a.a 5.5 6.0 5.8 1.4
0
0.7 3.2 3.2 1.5
[2] 5d5b.a 5.5 6.0 5.8 1.3 0.7
0
3.1 3.2 1.5
[3] 5jqh.a 5.8 6.4 6.4 3.0 3.2 3.1
0
0.6 3.2
[3] 5jqh.b 5.7 6.3 6.5 3.0 3.2 3.2 0.6
0
3.2
[4] 5x7d.a 5.7 6.1 5.8 1.3 1.5 1.5 3.2 3.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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