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ROCK1_HUMAN_5_414

Rho-associated protein kinase 1 [Protein kinase superfamily. AGC Ser/Thr protein kinase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (ROCK1_HUMAN):D: Protein kinase (82:90, 92, 103, 105:107, 117, 118, 120, 124, 128, 137, 153:156, 160, 198, 200, 202, 203, 205, 215:220, 233:236)
D: AGC-kinase C-terminal (368)
R: Interaction with FHOD1 (368)
82:90, 92, 103, 105:107, 117, 118, 120, 124, 128, 137, 153:156, 160, 198, 200, 202, 203, 205, 215:220, 233:236, 368

Full PDB list

2esm, 2etk, 2etr, 3d9v, 3ncz, 3ndm, 3tv7, 3twj, 3v8s, 4w7p, 4yvc, 4yve, 5bml, 5hvu, 5kks, 5kkt

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
I
8
2
G
8
3
R
8
4
G
8
5
A
8
6
F
8
7
G
8
8
E
8
9
V
9
0
L
9
2
A
1
0
3
K
1
0
5
L
1
0
7
D
1
1
7
F
1
2
0
V
1
3
7
M
1
5
3
E
1
5
4
Y
1
5
5
M
1
5
6
D
1
6
0
D
2
0
2
N
2
0
3
L
2
0
5
A
2
1
5
D
2
1
6
G
2
1
8
F
3
6
8
[1]2esm.b m7720 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]2etk.b hfs21 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]2etr.b y2718 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3d9v.b h5222 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3ncz.a 3nc22 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3ndm.d 3nd27 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3tv7.a 07q25 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3twj.c 07r23 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3v8s.a 0hd21 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4w7p.a 3j725 . . . . . . . . . . . . . - . . . . . . . . . . . . . .
[1]4yvc.b 4kh21 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4yve.b 4kk23 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5bml.b 4tw27 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5hvu.a 65r31 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5kks.a 6u129 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5kkt.b 6u235 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]3twj.b 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
I
8
2
G
8
3
R
8
4
G
8
5
A
8
6
F
8
7
G
8
8
E
8
9
V
9
0
L
9
2
A
1
0
3
K
1
0
5
L
1
0
6
L
1
0
7
D
1
1
7
S
1
1
8
F
1
2
0
E
1
2
4
M
1
2
8
V
1
3
7
M
1
5
3
E
1
5
4
Y
1
5
5
M
1
5
6
D
1
6
0
D
1
9
8
K
2
0
0
D
2
0
2
N
2
0
3
L
2
0
5
A
2
1
5
D
2
1
6
F
2
1
7
G
2
1
8
T
2
1
9
C
2
2
0
T
2
3
3
A
2
3
4
V
2
3
5
G
2
3
6
F
3
6
8
[1]2esm.b . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]2etk.b . . * * * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]2etr.b . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3d9v.b . . * * * . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]3ncz.a . . . * * . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]3ndm.d . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]3tv7.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]3twj.c * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]3v8s.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]4w7p.a * . . . . . . . * . . . . . - - . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4yvc.b . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]4yve.b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]5bml.b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]5hvu.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]5kks.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[1]5kkt.b . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . .
[2]3twj.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
2esm.b:m77
2etk.b:hfs
2etr.b:y27
3d9v.b:h52
3ncz.a:3nc
3ndm.d:3nd
3tv7.a:07q
3twj.c:07r
3v8s.a:0hd
4w7p.a:3j7
4yvc.b:4kh
4yve.b:4kk
5bml.b:4tw
5hvu.a:65r
5kks.a:6u1
5kkt.b:6u2
3twj.b is apo
[1] 2esm.b
0
0.1 0.4 0.1 0.3 0 1.6 2.3 0.3 2.4 0.6 1.6 3.4 1.9 3.1 2.0 -
[1] 2etk.b 0
0
0.2 0.1 0.4 0.9 2.3 2.2 1.0 1.2 0.9 1.6 3.6 2.8 2.9 2.2 -
[1] 2etr.b 0 0
0
0.2 0.1 0.1 0.3 1.0 0.2 1.1 0 0.4 2.0 0.8 1.7 0.6 -
[1] 3d9v.b 0 0 0.1
0
0 0.8 1.3 1.5 0.8 1.0 0.8 0.8 3.0 2.1 2.6 0.8 -
[1] 3ncz.a 0 0 0.1 0.1
0
0.8 1.3 2.6 0.9 1.1 0.9 1.3 3.2 2.2 3.3 1.9 -
[1] 3ndm.d 0 0.3 0.4 0.2 0.2
0
0.8 0.7 0.2 1.5 0.6 0.9 1.7 1.2 1.7 1.3 -
[1] 3tv7.a 0 0 0.4 0.1 0.7 0.1
0
0.2 0.1 0.8 0 0.1 0.7 0.3 0.4 0.1 -
[1] 3twj.c 0.5 0.2 0.1 0.6 0.8 0.7 1.1
0.4
0.5 2.1 0.4 1.1 1.3 0.7 1.6 2.3 -
[1] 3v8s.a 0 1.0 1.1 0.9 0.7 0.1 1.5 1.5
0
2.3 0.8 0.9 1.8 1.6 2.2 1.1 -
[1] 4w7p.a 1.2 1.0 0.3 1.1 0.8 2.1 1.0 0.5 1.2
0
0.7 1.4 1.1 1.3 1.0 2.3 -
[1] 4yvc.b 0 0.2 0.7 0.3 1.1 2.5 3.9 4.3 2.2 1.6
0
3.1 3.1 3.1 3.8 3.5 -
[1] 4yve.b 0 0.4 0.7 0.3 1.4 0 0.4 0.9 0.2 1.3 0.3
0
1.1 0.4 1.0 0.4 -
[1] 5bml.b 0.1 0.2 0.7 0.2 1.2 0.2 0.1 0.1 0.1 1.0 0.1 0.1
0
0.2 0.2 0.5 -
[1] 5hvu.a 0.1 0.2 0.7 0.2 1.1 0 0.2 0.3 0.2 1.3 0 0 0.1
0
0.4 0.5 -
[1] 5kks.a 0 0.2 0.5 0.3 1.1 0 0.1 0.1 0.2 0.5 0.4 0.1 0.3 0.2
0
0.3 -
[1] 5kkt.b 0 0 0.4 0 0.9 0 0.3 0.3 0.1 0.6 0.7 0 1.0 0.4 0.5
0
-
[2] 3twj.b 4.2 7.9 8.4 7.9 7.8 9.0 10 9.0 9.0 8.6 13 8.7 9.9 11 10 12
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
2esm.b
2etk.b
2etr.b
3d9v.b
3ncz.a
3ndm.d
3tv7.a
3twj.c
3v8s.a
4w7p.a
4yvc.b
4yve.b
5bml.b
5hvu.a
5kks.a
5kkt.b
3twj.b
[1] 2esm.b
0
.11 .07 .11 .10 .11 .12 .14 .09 .19 .17 .09 .12 .11 .11 .10 .47
[1] 2etk.b .11
0
.09 .05 .06 .12 .12 .19 .13 .19 .20 .11 .14 .13 .13 .09 .50
[1] 2etr.b .07 .09
0
.07 .07 .08 .07 .13 .09 .13 .13 .06 .08 .07 .08 .06 .43
[1] 3d9v.b .11 .05 .07
0
.06 .11 .09 .17 .12 .18 .20 .09 .12 .12 .10 .06 .49
[1] 3ncz.a .10 .06 .07 .06
0
.11 .11 .17 .12 .18 .19 .10 .14 .14 .12 .09 .49
[1] 3ndm.d .11 .12 .08 .11 .11
0
.08 .13 .08 .13 .11 .06 .07 .06 .06 .06 .41
[1] 3tv7.a .12 .12 .07 .09 .11 .08
0
.09 .07 .11 .13 .06 .05 .05 .05 .05 .42
[1] 3twj.c .14 .19 .13 .17 .17 .13 .09
0
.07 .14 .17 .10 .09 .09 .10 .12 .44
[1] 3v8s.a .09 .13 .09 .12 .12 .08 .07 .07
0
.14 .13 .06 .08 .08 .08 .09 .44
[1] 4w7p.a .19 .19 .13 .18 .18 .13 .11 .14 .14
0
.20 .14 .12 .13 .12 .13 .47
[1] 4yvc.b .17 .20 .13 .20 .19 .11 .13 .17 .13 .20
0
.11 .12 .11 .12 .14 .47
[1] 4yve.b .09 .11 .06 .09 .10 .06 .06 .10 .06 .14 .11
0
.05 .05 .06 .04 .44
[1] 5bml.b .12 .14 .08 .12 .14 .07 .05 .09 .08 .12 .12 .05
0
.02 .03 .06 .43
[1] 5hvu.a .11 .13 .07 .12 .14 .06 .05 .09 .08 .13 .11 .05 .02
0
.04 .05 .42
[1] 5kks.a .11 .13 .08 .10 .12 .06 .05 .10 .08 .12 .12 .06 .03 .04
0
.04 .43
[1] 5kkt.b .10 .09 .06 .06 .09 .06 .05 .12 .09 .13 .14 .04 .06 .05 .04
0
.44
[2] 3twj.b .47 .50 .43 .49 .49 .41 .42 .44 .44 .47 .47 .44 .43 .42 .43 .44
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

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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
2esm.b
2etk.b
2etr.b
3d9v.b
3ncz.a
3ndm.d
3tv7.a
3twj.c
3v8s.a
4w7p.a
4yvc.b
4yve.b
5bml.b
5hvu.a
5kks.a
5kkt.b
3twj.b
[1] 2esm.b
0
0.6 0.5 0.7 1.6 1.5 1.3 1.7 1.2 2.1 0.8 0.8 0.9 1.6 1.8 0.6 5.0
[1] 2etk.b 0.6
0
0.7 0.7 1.6 1.6 1.3 1.6 1.2 2.1 0.8 0.8 0.9 1.7 1.8 0.6 4.9
[1] 2etr.b 0.5 0.7
0
0.8 1.6 1.6 1.3 1.6 1.3 2.1 0.6 0.8 0.8 1.6 1.8 0.6 5.0
[1] 3d9v.b 0.7 0.7 0.8
0
1.4 1.4 1.3 1.9 1.2 2.0 0.9 0.9 1.1 1.5 1.8 0.8 5.2
[1] 3ncz.a 1.6 1.6 1.6 1.4
0
0.8 1.1 2.3 1.1 1.7 1.7 1.5 1.7 1.0 1.2 1.5 5.2
[1] 3ndm.d 1.5 1.6 1.6 1.4 0.8
0
1.0 2.3 1.0 1.7 1.6 1.4 1.6 0.9 1.2 1.4 5.2
[1] 3tv7.a 1.3 1.3 1.3 1.3 1.1 1.0
0
1.8 0.5 1.5 1.3 1.2 1.3 1.0 1.3 1.1 4.9
[1] 3twj.c 1.7 1.6 1.6 1.9 2.3 2.3 1.8
0
1.9 2.4 1.5 1.7 1.5 2.3 2.4 1.5 4.5
[1] 3v8s.a 1.2 1.2 1.3 1.2 1.1 1.0 0.5 1.9
0
1.6 1.3 1.2 1.3 1.1 1.3 1.1 4.8
[1] 4w7p.a 2.1 2.1 2.1 2.0 1.7 1.7 1.5 2.4 1.6
0
2.1 2.0 2.0 1.6 1.3 2.0 5.3
[1] 4yvc.b 0.8 0.8 0.6 0.9 1.7 1.6 1.3 1.5 1.3 2.1
0
0.6 0.6 1.5 1.8 0.6 4.8
[1] 4yve.b 0.8 0.8 0.8 0.9 1.5 1.4 1.2 1.7 1.2 2.0 0.6
0
0.7 1.5 1.7 0.6 4.9
[1] 5bml.b 0.9 0.9 0.8 1.1 1.7 1.6 1.3 1.5 1.3 2.0 0.6 0.7
0
1.6 1.7 0.6 4.7
[1] 5hvu.a 1.6 1.7 1.6 1.5 1.0 0.9 1.0 2.3 1.1 1.6 1.5 1.5 1.6
0
1.2 1.5 5.2
[1] 5kks.a 1.8 1.8 1.8 1.8 1.2 1.2 1.3 2.4 1.3 1.3 1.8 1.7 1.7 1.2
0
1.7 5.0
[1] 5kkt.b 0.6 0.6 0.6 0.8 1.5 1.4 1.1 1.5 1.1 2.0 0.6 0.6 0.6 1.5 1.7
0
4.8
[2] 3twj.b 5.0 4.9 5.0 5.2 5.2 5.2 4.9 4.5 4.8 5.3 4.8 4.9 4.7 5.2 5.0 4.8
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.5 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
2esm.b
2etk.b
2etr.b
3d9v.b
3ncz.a
3ndm.d
3tv7.a
3twj.c
3v8s.a
4w7p.a
4yvc.b
4yve.b
5bml.b
5hvu.a
5kks.a
5kkt.b
3twj.b
[1] 2esm.b
0
0.6 0.5 0.8 1.6 1.6 1.4 1.9 1.3 2.1 1.3 1.1 1.1 1.7 1.9 0.8 4.8
[1] 2etk.b 0.6
0
0.7 0.7 1.6 1.6 1.4 1.9 1.3 2.1 1.3 1.0 1.1 1.7 1.9 0.8 4.7
[1] 2etr.b 0.5 0.7
0
0.8 1.7 1.6 1.4 1.9 1.4 2.1 1.2 1.0 1.0 1.6 2.0 0.8 4.8
[1] 3d9v.b 0.8 0.7 0.8
0
1.6 1.5 1.4 2.1 1.4 2.1 1.4 1.1 1.2 1.6 2.0 0.9 5.0
[1] 3ncz.a 1.6 1.6 1.7 1.6
0
1.1 1.2 2.4 1.3 1.8 2.0 1.6 1.9 1.3 1.6 1.6 4.9
[1] 3ndm.d 1.6 1.6 1.6 1.5 1.1
0
1.2 2.4 1.1 1.8 1.9 1.4 1.7 1.1 1.5 1.5 4.9
[1] 3tv7.a 1.4 1.4 1.4 1.4 1.2 1.2
0
2.0 0.7 1.6 1.8 1.4 1.5 1.1 1.5 1.3 4.7
[1] 3twj.c 1.9 1.9 1.9 2.1 2.4 2.4 2.0
0
2.0 2.4 2.1 2.0 1.9 2.4 2.6 1.9 4.7
[1] 3v8s.a 1.3 1.3 1.4 1.4 1.3 1.1 0.7 2.0
0
1.7 1.8 1.4 1.4 1.2 1.6 1.2 4.6
[1] 4w7p.a 2.1 2.1 2.1 2.1 1.8 1.8 1.6 2.4 1.7
0
2.5 2.1 2.1 1.7 1.5 2.0 4.9
[1] 4yvc.b 1.3 1.3 1.2 1.4 2.0 1.9 1.8 2.1 1.8 2.5
0
1.2 1.2 1.8 2.2 1.2 4.7
[1] 4yve.b 1.1 1.0 1.0 1.1 1.6 1.4 1.4 2.0 1.4 2.1 1.2
0
0.8 1.4 1.8 0.8 4.7
[1] 5bml.b 1.1 1.1 1.0 1.2 1.9 1.7 1.5 1.9 1.4 2.1 1.2 0.8
0
1.6 1.9 0.8 4.6
[1] 5hvu.a 1.7 1.7 1.6 1.6 1.3 1.1 1.1 2.4 1.2 1.7 1.8 1.4 1.6
0
1.4 1.5 4.9
[1] 5kks.a 1.9 1.9 2.0 2.0 1.6 1.5 1.5 2.6 1.6 1.5 2.2 1.8 1.9 1.4
0
1.8 4.8
[1] 5kkt.b 0.8 0.8 0.8 0.9 1.6 1.5 1.3 1.9 1.2 2.0 1.2 0.8 0.8 1.5 1.8
0
4.7
[2] 3twj.b 4.8 4.7 4.8 5.0 4.9 4.9 4.7 4.7 4.6 4.9 4.7 4.7 4.6 4.9 4.8 4.7
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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