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ACK1_HUMAN_113_392

Activated CDC42 kinase 1 [Protein kinase superfamily. Tyr protein kinase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (ACK1_HUMAN):D: Protein kinase (132:138, 140, 156:158, 177, 181, 190, 192, 203, 205:212, 216, 219, 252, 256, 257, 259, 269:271, 273)132:138, 140, 156:158, 177, 181, 190, 192, 203, 205:212, 216, 219, 252, 256, 257, 259, 269:271, 273

Full PDB list

1u46, 1u4d, 1u54, 3eqp, 3eqr, 4ewh, 4hzr, 4hzs, 4id7 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
L
1
3
2
G
1
3
3
D
1
3
4
G
1
3
5
F
1
3
7
V
1
4
0
A
1
5
6
V
1
5
7
K
1
5
8
E
1
7
7
M
1
8
1
I
1
9
0
L
1
9
2
M
2
0
3
T
2
0
5
E
2
0
6
L
2
0
7
A
2
0
8
P
2
0
9
G
2
1
1
S
2
1
2
R
2
5
6
N
2
5
7
L
2
5
9
G
2
6
9
D
2
7
0
F
2
7
1
[1]1u4d.a dbq18 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]1u54.a acp,mg,mg33 . . . - - . . . . . . . . . . . . . . . . . . . . . .
[1]1u54.b acp,mg32 . . . - - . . . . . . . . . . . . . . . . . . . . . .
[1]3eqr.a t7438 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ewh.b t7734 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4hzs.a none . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4id7.a 1g028 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]3eqp.b t9543 . . . . . . . . . . . . . . . . . . . . . . . . . . .

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
L
1
3
2
G
1
3
3
D
1
3
4
G
1
3
5
S
1
3
6
F
1
3
7
G
1
3
8
V
1
4
0
A
1
5
6
V
1
5
7
K
1
5
8
E
1
7
7
M
1
8
1
I
1
9
0
L
1
9
2
M
2
0
3
T
2
0
5
E
2
0
6
L
2
0
7
A
2
0
8
P
2
0
9
L
2
1
0
G
2
1
1
S
2
1
2
R
2
1
6
K
2
1
9
D
2
5
2
R
2
5
6
N
2
5
7
L
2
5
9
G
2
6
9
D
2
7
0
F
2
7
1
L
2
7
3
[1]1u4d.a . . * * . . . . . . * . * . . . . . . . . . . . . . . . . . . . . .
[1]1u54.a . . . - - - . . . . * . * . . . . . . . . . . . . . . . . . . . . .
[1]1u54.b . . . - - - . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]3eqr.a . . * * * . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]4ewh.b . . * * * . . . . . * . * . . . . . . . . . . . . . . . . . . . . .
[1]4hzs.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . .
[1]4id7.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]3eqp.b . . . . * * . . . . . . * . . . . . . . . . . . . . . . . . . . . .

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
1u4d.a:dbq
1u54.a:acp,mg
1u54.b:acp,mg
3eqr.a:t74
4ewh.b:t77
4hzs.a is apo
4id7.a:1g0
3eqp.b:t95
[1] 1u4d.a
0
4.1 3.9 1.0 0.6 - 2.2 2.1
[1] 1u54.a 0
0.1
0.1 1.5 0 - 2.0 1.4
[1] 1u54.b 0 0.6
0.1
1.1 0.2 - 1.7 1.1
[1] 3eqr.a 0 2.9 2.5
0
0.6 - 1.3 1.7
[1] 4ewh.b 0.5 3.8 3.5 1.7
0
- 3.4 2.4
[1] 4hzs.a 1.2 1.6 2.1 1.1 0.6
-
0.3 1.4
[1] 4id7.a 0 0 0 1.2 0 -
0
0.5
[2] 3eqp.b 0.1 7.9 6.8 1.4 0.4 - 1.8
0
[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
1u4d.a
1u54.a
1u54.b
3eqr.a
4ewh.b
4hzs.a
4id7.a
3eqp.b
[1] 1u4d.a
0
.15 .17 .10 .14 .27 .22 .39
[1] 1u54.a .15
0
.07 .16 .17 .18 .09 .31
[1] 1u54.b .17 .07
0
.18 .23 .15 .10 .27
[1] 3eqr.a .10 .16 .18
0
.13 .23 .17 .38
[1] 4ewh.b .14 .17 .23 .13
0
.29 .26 .35
[1] 4hzs.a .27 .18 .15 .23 .29
0
.11 .32
[1] 4id7.a .22 .09 .10 .17 .26 .11
0
.33
[2] 3eqp.b .39 .31 .27 .38 .35 .32 .33
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.4 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
1u4d.a
1u54.a
1u54.b
3eqr.a
4ewh.b
4hzs.a
4id7.a
3eqp.b
[1] 1u4d.a
0
1.0 0.8 0.7 0.9 1.9 2.0 1.6
[1] 1u54.a 1.0
0
0.6 1.0 0.7 1.6 0.9 0.9
[1] 1u54.b 0.8 0.6
0
1.0 0.9 1.7 1.1 0.9
[1] 3eqr.a 0.7 1.0 1.0
0
1.1 2.1 2.1 1.7
[1] 4ewh.b 0.9 0.7 0.9 1.1
0
1.7 1.6 1.3
[1] 4hzs.a 1.9 1.6 1.7 2.1 1.7
0
1.7 1.6
[1] 4id7.a 2.0 0.9 1.1 2.1 1.6 1.7
0
1.5
[2] 3eqp.b 1.6 0.9 0.9 1.7 1.3 1.6 1.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.0 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
1u4d.a
1u54.a
1u54.b
3eqr.a
4ewh.b
4hzs.a
4id7.a
3eqp.b
[1] 1u4d.a
0
1.1 1.2 1.0 1.3 2.6 1.9 2.2
[1] 1u54.a 1.1
0
1.0 1.2 1.2 2.4 1.2 1.2
[1] 1u54.b 1.2 1.0
0
1.4 1.1 2.5 1.4 1.4
[1] 3eqr.a 1.0 1.2 1.4
0
1.4 2.7 1.9 2.2
[1] 4ewh.b 1.3 1.2 1.1 1.4
0
2.6 1.8 2.0
[1] 4hzs.a 2.6 2.4 2.5 2.7 2.6
0
2.4 2.6
[1] 4id7.a 1.9 1.2 1.4 1.9 1.8 2.4
0
1.6
[2] 3eqp.b 2.2 1.2 1.4 2.2 2.0 2.6 1.6
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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