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ERN1_HUMAN_554_974

Serine/threonine-protein kinase/endoribonuclease IRE1 [Protein kinase superfamily. Ser/Thr protein kinase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (ERN1_HUMAN):D: Protein kinase (577:582, 584, 586, 597:599, 601, 605:609, 611:613, 615, 616, 625:628, 640:648, 651, 679, 684:687, 690, 692, 693, 695, 709:715)577:582, 584, 586, 597:599, 601, 605:609, 611:613, 615, 616, 625:628, 640:648, 651, 679, 684:687, 690, 692, 693, 695, 709:715

Full PDB list

3p23, 4pl3, 4pl4, 4pl5, 4u6r, 4yz9, 4yzc, 4yzd, 4z7g, 4z7h, 5hgi (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
L
5
7
7
G
5
7
8
H
5
7
9
G
5
8
0
A
5
8
1
T
5
8
4
V
5
8
6
A
5
9
7
K
5
9
9
C
6
0
5
F
6
0
8
A
6
0
9
E
6
1
2
V
6
1
3
L
6
1
6
I
6
2
6
Y
6
2
8
I
6
4
0
I
6
4
2
E
6
4
3
L
6
4
4
C
6
4
5
A
6
4
6
A
6
4
7
T
6
4
8
E
6
5
1
L
6
7
9
I
6
8
4
V
6
8
5
H
6
8
6
K
6
9
0
H
6
9
2
N
6
9
3
L
6
9
5
I
7
0
9
S
7
1
0
D
7
1
1
F
7
1
2
[1]4u6r.a 3e443 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4yzc.a stu35 . . . . . . . . . - - - . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4z7h.b 4l524 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5hgi.a none . . . - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]3p23.b adp,mg28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]4yzd.c adp27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[3]4yz9.a 4k730 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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
5
7
7
G
5
7
8
H
5
7
9
G
5
8
0
A
5
8
1
E
5
8
2
T
5
8
4
V
5
8
6
A
5
9
7
V
5
9
8
K
5
9
9
I
6
0
1
C
6
0
5
F
6
0
6
S
6
0
7
F
6
0
8
A
6
0
9
R
6
1
1
E
6
1
2
V
6
1
3
L
6
1
5
L
6
1
6
V
6
2
5
I
6
2
6
R
6
2
7
Y
6
2
8
I
6
4
0
A
6
4
1
I
6
4
2
E
6
4
3
L
6
4
4
C
6
4
5
A
6
4
6
A
6
4
7
T
6
4
8
E
6
5
1
L
6
7
9
I
6
8
4
V
6
8
5
H
6
8
6
R
6
8
7
K
6
9
0
H
6
9
2
N
6
9
3
L
6
9
5
I
7
0
9
S
7
1
0
D
7
1
1
F
7
1
2
G
7
1
3
L
7
1
4
C
7
1
5
[1]4u6r.a . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . * * * . .
[1]4yzc.a . . . . . . . . . . * . - - - - - . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . * * . .
[1]4z7h.b . . * . . . . * . . * . . . . . . . * . . * . . . . . . . . . . . . . . . . . . . . * . . . . * * * * .
[1]5hgi.a . . . - - - . . . . * . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . * . . . . * * * . .
[2]3p23.b . . . . . . . . . . * . . . . . . . . . . . . . . * . . * . . . . . . . . . . . . . . . . . . * * * * .
[2]4yzd.c . . . . . . . . . . * . . . . * . . . . . . . . . * . . * . . . . . . . . . . . . . . . . . . * * * * .
[3]4yz9.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
4u6r.a:3e4
4yzc.a:stu
4z7h.b:4l5
5hgi.a is apo
3p23.b:adp,mg
4yzd.c:adp
4yz9.a:4k7
[1] 4u6r.a
0
0.2 0.1 - 0.8 0.4 11
[1] 4yzc.a 3.6
0.1
0.4 - 1.1 0.8 14
[1] 4z7h.b 5.2 2.6
0
- 3.4 3.9 14
[1] 5hgi.a 4.6 4.0 0.8
-
1.9 2.6 13
[2] 3p23.b 9.2 1.9 2.0 -
0
0.3 16
[2] 4yzd.c 9.4 2.7 2.6 - 0.4
0.1
17
[3] 4yz9.a 12 13 11 - 12 10
0.1
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (3 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
4u6r.a
4yzc.a
4z7h.b
5hgi.a
3p23.b
4yzd.c
4yz9.a
[1] 4u6r.a
0
.19 .23 .16 .34 .34 .25
[1] 4yzc.a .19
0
.29 .21 .35 .33 .25
[1] 4z7h.b .23 .29
0
.16 .41 .42 .39
[1] 5hgi.a .16 .21 .16
0
.38 .37 .33
[2] 3p23.b .34 .35 .41 .38
0
.09 .31
[2] 4yzd.c .34 .33 .42 .37 .09
0
.30
[3] 4yz9.a .25 .25 .39 .33 .31 .30
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 3.9 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
4u6r.a
4yzc.a
4z7h.b
5hgi.a
3p23.b
4yzd.c
4yz9.a
[1] 4u6r.a
0
1.1 1.5 1.1 3.6 4.0 5.1
[1] 4yzc.a 1.1
0
1.5 0.9 3.2 3.5 5.1
[1] 4z7h.b 1.5 1.5
0
1.2 3.8 4.2 5.4
[1] 5hgi.a 1.1 0.9 1.2
0
3.4 3.7 5.4
[2] 3p23.b 3.6 3.2 3.8 3.4
0
0.9 5.0
[2] 4yzd.c 4.0 3.5 4.2 3.7 0.9
0
5.2
[3] 4yz9.a 5.1 5.1 5.4 5.4 5.0 5.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 3.4 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
4u6r.a
4yzc.a
4z7h.b
5hgi.a
3p23.b
4yzd.c
4yz9.a
[1] 4u6r.a
0
1.7 2.2 1.7 4.5 4.8 5.0
[1] 4yzc.a 1.7
0
2.1 1.4 3.7 4.0 5.0
[1] 4z7h.b 2.2 2.1
0
1.4 4.4 4.8 5.0
[1] 5hgi.a 1.7 1.4 1.4
0
3.9 4.2 5.3
[2] 3p23.b 4.5 3.7 4.4 3.9
0
1.1 5.3
[2] 4yzd.c 4.8 4.0 4.8 4.2 1.1
0
5.4
[3] 4yz9.a 5.0 5.0 5.0 5.3 5.3 5.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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