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IRE1_YEAST_644_1115

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 (IRE1_YEAST):D: Protein kinase (680:684, 687, 689, 700, 702, 729, 745:751, 754, 801, 802, 804, 827, 828)680:684, 687, 689, 700, 702, 729, 745:751, 754, 801, 802, 804, 827, 828
Metals (Me):Mg/Si

Full PDB list

2rio, 3lj0, 3lj1, 3lj2 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
L
6
8
0
G
6
8
1
Y
6
8
2
G
6
8
3
S
6
8
4
T
6
8
7
V
6
8
9
A
7
0
0
K
7
0
2
I
7
2
9
L
7
4
5
E
7
4
6
L
7
4
7
C
7
4
8
N
7
4
9
L
7
5
0
N
7
5
1
D
7
5
4
Q
8
0
1
N
8
0
2
L
8
0
4
S
8
2
7
D
8
2
8
[1]2rio.b adp27 . . . . . . . . . . . . . . . . . . . . . . . Mg,Si
[1]3lj1.a dki28 . . . . . . . . . . . . . . . . . . . . . . .
[1]3lj2.a iza23 . . . . . . . . . . . . . . . . . . . . . . .

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 Me
L
6
8
0
G
6
8
1
Y
6
8
2
G
6
8
3
S
6
8
4
T
6
8
7
V
6
8
9
A
7
0
0
K
7
0
2
I
7
2
9
L
7
4
5
E
7
4
6
L
7
4
7
C
7
4
8
N
7
4
9
L
7
5
0
N
7
5
1
D
7
5
4
Q
8
0
1
N
8
0
2
L
8
0
4
S
8
2
7
D
8
2
8
[1]2rio.b . . . . . . . . . . . . . . . . . . . . . . . Mg,Si
[1]3lj1.a . . . . . . . . . . . . . . . . . . . . . . .
[1]3lj2.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
2rio.b:adp
3lj1.a:dki
3lj2.a:iza
[1] 2rio.b
0.1
1.0 0.2
[1] 3lj1.a 0.9
0
0.1
[1] 3lj2.a 0.2 0.6
0
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

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
2rio.b
3lj1.a
3lj2.a
[1] 2rio.b
0
.10 .03
[1] 3lj1.a .10
0
.07
[1] 3lj2.a .03 .07
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.7 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
2rio.b
3lj1.a
3lj2.a
[1] 2rio.b
0
0.8 0.7
[1] 3lj1.a 0.8
0
0.7
[1] 3lj2.a 0.7 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.7 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
2rio.b
3lj1.a
3lj2.a
[1] 2rio.b
0
1.0 0.8
[1] 3lj1.a 1.0
0
0.7
[1] 3lj2.a 0.8 0.7
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

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