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AKT1_HUMAN_137_445_pep

RAC-alpha serine/threonine-protein kinase [Protein kinase superfamily. AGC Ser/Thr protein kinase family. RAC subfamily]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (AKT1_HUMAN):D: Protein kinase (155:164, 177, 179:181, 186, 191, 194, 195, 211, 227:230, 234, 236, 240, 274, 276:279, 281, 291:299, 308:316, 341, 347, 350)
R: Inhibitor binding (228:230)
D: AGC-kinase C-terminal (438, 439, 442)
14:18, 85, 155:164, 177, 179:181, 186, 191, 194, 195, 211, 227:230, 234, 236, 240, 274, 276:279, 281, 291:299, 308:316, 341, 347, 350, 438, 439, 442

Full PDB list

3cqu, 3cqw, 3mv5, 3mvh, 3o96, 3ocb, 3ow4, 3qkk, 3qkl, 3qkm, 4ejn, 4ekk, 4ekl, 4gv1, 5kcv (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
L
1
5
6
G
1
5
7
K
1
5
8
G
1
5
9
F
1
6
1
G
1
6
2
K
1
6
3
V
1
6
4
A
1
7
7
K
1
7
9
L
1
8
1
I
1
8
6
E
1
9
1
H
1
9
4
T
1
9
5
T
2
1
1
M
2
2
7
E
2
2
8
Y
2
2
9
A
2
3
0
E
2
3
4
F
2
3
6
D
2
7
4
K
2
7
6
L
2
7
7
E
2
7
8
N
2
7
9
M
2
8
1
T
2
9
1
D
2
9
2
L
2
9
5
T
3
0
8
F
3
0
9
C
3
1
0
G
3
1
1
T
3
1
2
P
3
1
3
E
3
1
4
Y
3
1
5
L
3
1
6
E
3
4
1
L
3
4
7
Y
3
5
0
F
4
3
8
D
4
3
9
[1]3cqu.a cqu,GRPRTTSFAE101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3cqw.a cqw,GRPRTTSFAE98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3mv5.a GRPRTTSFAE,xfe95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3mvh.a GRPRTTSFAE,wfe108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3ocb.a GRPRTTSFAE,xm1106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3ow4.a GRPRTTSFAE,smy109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3qkk.a GRPRTTSFAE,smh117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3qkl.a GRPRTTSFAE,smr118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]3qkm.a sm941 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]4ekk.b anp,GRPRTTSFAE,mn,mn111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]4ekl.a 0rf32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[1]4gv1.a 0xz30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . .
[2]4ejn.a none . . . . . . . . . . . . - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -

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
K
1
4
R
1
5
G
1
6
E
1
7
Y
1
8
E
8
5
L
1
5
5
L
1
5
6
G
1
5
7
K
1
5
8
G
1
5
9
T
1
6
0
F
1
6
1
G
1
6
2
K
1
6
3
V
1
6
4
A
1
7
7
K
1
7
9
I
1
8
0
L
1
8
1
I
1
8
6
E
1
9
1
H
1
9
4
T
1
9
5
T
2
1
1
M
2
2
7
E
2
2
8
Y
2
2
9
A
2
3
0
E
2
3
4
F
2
3
6
S
2
4
0
D
2
7
4
K
2
7
6
L
2
7
7
E
2
7
8
N
2
7
9
M
2
8
1
T
2
9
1
D
2
9
2
F
2
9
3
G
2
9
4
L
2
9
5
C
2
9
6
K
2
9
7
E
2
9
8
G
2
9
9
T
3
0
8
F
3
0
9
C
3
1
0
G
3
1
1
T
3
1
2
P
3
1
3
E
3
1
4
Y
3
1
5
L
3
1
6
E
3
4
1
L
3
4
7
Y
3
5
0
F
4
3
8
D
4
3
9
F
4
4
2
[1]3cqu.a - - - - - - . . . . . * * * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]3cqw.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]3mv5.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . * . . . . . . . . . . . . . .
[1]3mvh.a - - - - - - . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . * . . . . . . . . . . . . . .
[1]3ocb.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . * . . . . . . . . . . . . . .
[1]3ow4.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]3qkk.a - - - - - - . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]3qkl.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]3qkm.a - - - - - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]4ekk.b - - - - - - . . . . * . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[1]4ekl.a - - - - - - . . . . * . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . * . . * . . . . . . . . . . .
[1]4gv1.a - - - - - - . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . .
[2]4ejn.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
3cqu.a:GRPRTTSFAE,cqu
3cqw.a:GRPRTTSFAE,cqw
3mv5.a:GRPRTTSFAE,xfe
3mvh.a:GRPRTTSFAE,wfe
3ocb.a:GRPRTTSFAE,xm1
3ow4.a:GRPRTTSFAE,smy
3qkk.a:GRPRTTSFAE,smh
3qkl.a:GRPRTTSFAE,smr
3qkm.a:sm9
4ekk.b:GRPRTTSFAE,anp,mn
4ekl.a:0rf
4gv1.a:0xz
4ejn.a is apo
[1] 3cqu.a
0.1
1.0 0.8 7.0 7.9 8.0 10 11 9.3 4.1 4.0 6.3 -
[1] 3cqw.a 2.5
0.3
0.4 0 0.6 1.3 1.7 1.8 2.8 1.3 0.5 0.1 -
[1] 3mv5.a 1.9 0.5
0.2
0.1 0.8 1.2 2.1 2.5 3.0 1.5 0.4 0.4 -
[1] 3mvh.a 1.7 0.4 0.3
0
0.3 0.6 1.5 2.0 1.7 1.3 0.3 0 -
[1] 3ocb.a 2.9 0.3 0.3 0.3
0
0.9 1.1 0.9 2.2 2.0 0.8 0.3 -
[1] 3ow4.a 1.3 0.6 0.3 0.5 0.3
0.3
0.6 0.3 0.6 0.6 0.1 0 -
[1] 3qkk.a 1.8 1.3 0.5 0.6 1.3 0.9
0
0.3 0.6 1.3 0.5 0.3 -
[1] 3qkl.a 2.1 0.7 0.5 0.3 0.6 0.6 0.2
0.1
0.9 1.4 0.3 0.2 -
[1] 3qkm.a 1.7 2.2 1.3 1.9 2.2 1.8 1.6 1.4
0
2.2 0.1 1.5 -
[1] 4ekk.b 1.3 1.1 0.9 1.4 1.9 2.4 3.8 3.9 4.7
0.3
0.9 0.7 -
[1] 4ekl.a 1.4 2.1 0.9 1.7 2.0 2.0 3.8 4.2 3.1 1.2
0
1.6 -
[1] 4gv1.a 1.4 0.9 0.4 0.5 0.5 1.2 2.0 2.0 2.9 1.4 0.5
0
-
[2] 4ejn.a 19 18 16 19 20 18 23 25 14 18 10 9.7
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 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
3cqu.a
3cqw.a
3mv5.a
3mvh.a
3ocb.a
3ow4.a
3qkk.a
3qkl.a
3qkm.a
4ekk.b
4ekl.a
4gv1.a
4ejn.a
[1] 3cqu.a
0
.20 .20 .19 .23 .21 .22 .22 .24 .16 .19 .21 .68
[1] 3cqw.a .20
0
.05 .05 .06 .08 .09 .07 .12 .10 .12 .07 .55
[1] 3mv5.a .20 .05
0
.02 .05 .07 .08 .07 .10 .08 .11 .05 .55
[1] 3mvh.a .19 .05 .02
0
.05 .07 .07 .06 .10 .08 .11 .06 .55
[1] 3ocb.a .23 .06 .05 .05
0
.05 .07 .06 .11 .11 .14 .07 .54
[1] 3ow4.a .21 .08 .07 .07 .05
0
.05 .04 .08 .11 .10 .08 .53
[1] 3qkk.a .22 .09 .08 .07 .07 .05
0
.02 .08 .12 .14 .08 .57
[1] 3qkl.a .22 .07 .07 .06 .06 .04 .02
0
.07 .12 .13 .08 .55
[1] 3qkm.a .24 .12 .10 .10 .11 .08 .08 .07
0
.15 .09 .09 .53
[1] 4ekk.b .16 .10 .08 .08 .11 .11 .12 .12 .15
0
.10 .09 .56
[1] 4ekl.a .19 .12 .11 .11 .14 .10 .14 .13 .09 .10
0
.11 .53
[1] 4gv1.a .21 .07 .05 .06 .07 .08 .08 .08 .09 .09 .11
0
.54
[2] 4ejn.a .68 .55 .55 .55 .54 .53 .57 .55 .53 .56 .53 .54
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.1 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
3cqu.a
3cqw.a
3mv5.a
3mvh.a
3ocb.a
3ow4.a
3qkk.a
3qkl.a
3qkm.a
4ekk.b
4ekl.a
4gv1.a
4ejn.a
[1] 3cqu.a
0
1.4 1.1 1.2 1.5 1.4 1.2 1.2 1.2 0.9 1.0 1.1 6.8
[1] 3cqw.a 1.4
0
0.5 0.5 0.4 0.7 0.9 0.9 1.2 0.9 1.0 0.7 6.5
[1] 3mv5.a 1.1 0.5
0
0.3 0.7 0.8 0.7 0.7 0.9 0.5 0.8 0.4 6.5
[1] 3mvh.a 1.2 0.5 0.3
0
0.6 0.6 0.7 0.6 0.9 0.7 0.8 0.4 6.5
[1] 3ocb.a 1.5 0.4 0.7 0.6
0
0.7 1.0 0.9 1.3 1.0 1.1 0.8 6.5
[1] 3ow4.a 1.4 0.7 0.8 0.6 0.7
0
0.6 0.6 0.8 1.1 0.8 0.7 6.7
[1] 3qkk.a 1.2 0.9 0.7 0.7 1.0 0.6
0
0.2 0.6 0.9 0.7 0.5 6.8
[1] 3qkl.a 1.2 0.9 0.7 0.6 0.9 0.6 0.2
0
0.7 0.9 0.8 0.6 6.8
[1] 3qkm.a 1.2 1.2 0.9 0.9 1.3 0.8 0.6 0.7
0
1.0 0.6 0.8 6.9
[1] 4ekk.b 0.9 0.9 0.5 0.7 1.0 1.1 0.9 0.9 1.0
0
0.9 0.6 6.5
[1] 4ekl.a 1.0 1.0 0.8 0.8 1.1 0.8 0.7 0.8 0.6 0.9
0
0.7 6.8
[1] 4gv1.a 1.1 0.7 0.4 0.4 0.8 0.7 0.5 0.6 0.8 0.6 0.7
0
6.6
[2] 4ejn.a 6.8 6.5 6.5 6.5 6.5 6.7 6.8 6.8 6.9 6.5 6.8 6.6
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

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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
3cqu.a
3cqw.a
3mv5.a
3mvh.a
3ocb.a
3ow4.a
3qkk.a
3qkl.a
3qkm.a
4ekk.b
4ekl.a
4gv1.a
4ejn.a
[1] 3cqu.a
0
1.8 1.6 1.7 1.8 1.8 1.7 1.7 1.7 1.5 1.6 1.7 6.5
[1] 3cqw.a 1.8
0
0.6 0.6 0.8 1.0 1.2 1.1 1.4 1.1 1.3 1.0 6.0
[1] 3mv5.a 1.6 0.6
0
0.5 1.0 1.0 1.0 1.0 1.2 0.9 1.2 0.8 6.0
[1] 3mvh.a 1.7 0.6 0.5
0
0.9 0.9 0.9 0.9 1.2 1.1 1.2 0.9 6.1
[1] 3ocb.a 1.8 0.8 1.0 0.9
0
0.8 1.1 1.0 1.4 1.2 1.3 1.1 6.0
[1] 3ow4.a 1.8 1.0 1.0 0.9 0.8
0
0.8 0.7 1.0 1.2 1.0 1.0 6.2
[1] 3qkk.a 1.7 1.2 1.0 0.9 1.1 0.8
0
0.5 0.9 1.0 1.0 0.9 6.3
[1] 3qkl.a 1.7 1.1 1.0 0.9 1.0 0.7 0.5
0
0.9 1.1 1.1 0.9 6.3
[1] 3qkm.a 1.7 1.4 1.2 1.2 1.4 1.0 0.9 0.9
0
1.2 0.8 1.1 6.4
[1] 4ekk.b 1.5 1.1 0.9 1.1 1.2 1.2 1.0 1.1 1.2
0
1.1 1.0 6.0
[1] 4ekl.a 1.6 1.3 1.2 1.2 1.3 1.0 1.0 1.1 0.8 1.1
0
1.1 6.3
[1] 4gv1.a 1.7 1.0 0.8 0.9 1.1 1.0 0.9 0.9 1.1 1.0 1.1
0
6.1
[2] 4ejn.a 6.5 6.0 6.0 6.1 6.0 6.2 6.3 6.3 6.4 6.0 6.3 6.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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