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KPCI_HUMAN_244_594

Protein kinase C iota type [Protein kinase superfamily. AGC Ser/Thr protein kinase family. PKC subfamily]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (KPCI_HUMAN):D: Protein kinase (260:266, 268, 281, 283, 298, 302, 316, 332:336, 338, 339, 341, 378, 380, 382, 383, 385, 395, 396)260:266, 268, 281, 283, 298, 302, 316, 332:336, 338, 339, 341, 378, 380, 382, 383, 385, 395, 396, 552

Full PDB list

1zrz, 3a8w, 3a8x, 3zh8, 4dc2, 5li1, 5li9, 5lih

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
I
2
6
0
G
2
6
1
R
2
6
2
G
2
6
3
S
2
6
4
Y
2
6
5
A
2
6
6
V
2
6
8
A
2
8
1
K
2
8
3
W
2
9
8
V
3
1
6
I
3
3
2
E
3
3
3
Y
3
3
4
V
3
3
5
G
3
3
8
D
3
3
9
K
3
8
0
D
3
8
2
N
3
8
3
L
3
8
5
T
3
9
5
D
3
9
6
F
5
5
2
[1]1zrz.a bi131 . . . . . . . . . . . . . . . . . . . . . . . . -
[1]3a8w.a atp31 . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3a8x.a none . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3zh8.c c5830 . . . . . . . . . . . . . . . . . . . . . . . . -
[1]5li1.a anp,mg28 . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5li9.a acp31 . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5lih.b adp,al,mn,mn30 . . . . . . . . . . - . . . . . . . . . . . . . .
[2]4dc2.a ade10 . . . . . . . . . R . . . . . . . . . . . . . . .

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
2
6
0
G
2
6
1
R
2
6
2
G
2
6
3
S
2
6
4
Y
2
6
5
A
2
6
6
V
2
6
8
A
2
8
1
K
2
8
3
W
2
9
8
E
3
0
2
V
3
1
6
I
3
3
2
E
3
3
3
Y
3
3
4
V
3
3
5
N
3
3
6
G
3
3
8
D
3
3
9
M
3
4
1
D
3
7
8
K
3
8
0
D
3
8
2
N
3
8
3
L
3
8
5
T
3
9
5
D
3
9
6
F
5
5
2
[1]1zrz.a . . . . . * . . . . . . . . . . . . . . . . . . . . . . -
[1]3a8w.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . *
[1]3a8x.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . *
[1]3zh8.c . . . . . * . . . . . . . . . . . . . . . . . . . . . . -
[1]5li1.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . *
[1]5li9.a . . . . . . . . . . . . . . . . . . . . . . . . . . . * *
[1]5lih.b . . . . . . . . . . - . . . . . . . . . . . . . . . . . *
[2]4dc2.a . . . * * * . . . R . . . . . . . . . . . . . . . . . . *

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
1zrz.a:bi1
3a8w.a:atp
3a8x.a is apo
3zh8.c:c58
5li1.a:anp,mg
5li9.a:acp
5lih.b:adp,al,mn
4dc2.a:ade
[1] 1zrz.a
0.1
1.9 - 0.5 1.8 1.8 1.9 0
[1] 3a8w.a 2.9
0
- 3.8 0.7 1.0 0.7 0.3
[1] 3a8x.a 2.6 1.0
-
3.9 0.9 1.1 0.6 0.3
[1] 3zh8.c 2.0 2.1 -
0
1.6 1.4 0.8 0
[1] 5li1.a 2.1 1.0 - 3.4
0
2.0 0.6 0
[1] 5li9.a 1.3 0.6 - 2.0 1.0
0
0.8 0.1
[1] 5lih.b 1.9 1.1 - 2.9 0.3 0.9
0.5
0
[2] 4dc2.a 5.0 5.4 - 6.8 4.2 5.1 4.5
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
1zrz.a
3a8w.a
3a8x.a
3zh8.c
5li1.a
5li9.a
5lih.b
4dc2.a
[1] 1zrz.a
0
.25 .22 .11 .28 .16 .23 .48
[1] 3a8w.a .25
0
.08 .29 .14 .15 .13 .35
[1] 3a8x.a .22 .08
0
.23 .11 .18 .15 .34
[1] 3zh8.c .11 .29 .23
0
.25 .19 .21 .40
[1] 5li1.a .28 .14 .11 .25
0
.21 .13 .26
[1] 5li9.a .16 .15 .18 .19 .21
0
.13 .40
[1] 5lih.b .23 .13 .15 .21 .13 .13
0
.33
[2] 4dc2.a .48 .35 .34 .40 .26 .40 .33
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.8 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
1zrz.a
3a8w.a
3a8x.a
3zh8.c
5li1.a
5li9.a
5lih.b
4dc2.a
[1] 1zrz.a
0
1.6 1.6 1.3 1.7 1.2 1.6 2.3
[1] 3a8w.a 1.6
0
0.5 1.7 1.4 1.4 1.6 1.6
[1] 3a8x.a 1.6 0.5
0
1.5 1.2 1.4 1.4 1.5
[1] 3zh8.c 1.3 1.7 1.5
0
1.2 1.5 1.1 1.7
[1] 5li1.a 1.7 1.4 1.2 1.2
0
1.4 0.5 1.0
[1] 5li9.a 1.2 1.4 1.4 1.5 1.4
0
1.2 1.8
[1] 5lih.b 1.6 1.6 1.4 1.1 0.5 1.2
0
1.1
[2] 4dc2.a 2.3 1.6 1.5 1.7 1.0 1.8 1.1
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.4 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
1zrz.a
3a8w.a
3a8x.a
3zh8.c
5li1.a
5li9.a
5lih.b
4dc2.a
[1] 1zrz.a
0
2.5 2.1 2.0 2.4 1.9 2.1 2.9
[1] 3a8w.a 2.5
0
1.1 2.2 1.8 1.8 1.8 1.9
[1] 3a8x.a 2.1 1.1
0
1.9 1.6 1.9 1.7 1.8
[1] 3zh8.c 2.0 2.2 1.9
0
1.7 2.3 1.6 1.9
[1] 5li1.a 2.4 1.8 1.6 1.7
0
1.9 0.6 1.4
[1] 5li9.a 1.9 1.8 1.9 2.3 1.9
0
1.4 2.3
[1] 5lih.b 2.1 1.8 1.7 1.6 0.6 1.4
0
1.3
[2] 4dc2.a 2.9 1.9 1.8 1.9 1.4 2.3 1.3
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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