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ALDR_PIG_2_316

Aldose reductase [Aldo/keto reductase family]

Composition of the binding site

Protein chains monomer
A1 (ALDR_PIG):21, 48, 49, 80, 81, 111, 112, 114, 116, 123, 219, 220, 299, 301, 303, 30421, 48, 49, 80, 81, 111, 112, 114, 116, 123, 219, 220, 299, 301, 303, 304
Cofactors (cF):nap

Full PDB list

1ah0, 1ah3, 1ah4, 1eko (Pocketome entry); 1dla (unprocessed)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
W
2
1
V
4
8
Y
4
9
W
8
0
H
1
1
1
W
1
1
2
T
1
1
4
F
1
1
6
F
1
2
3
P
2
1
9
W
2
2
0
C
2
9
9
L
3
0
1
S
3
0
3
C
3
0
4
[1]1ah0.a sbi17 . . . . . . . . . . . . . . . nap
[1]1ah3.a tol24 . . . . . . . . . . . . . . . nap
[1]1ah4.a none . . . . . . . . . . . . . . . nap
[1]1eko.a i8427 . . . . . . . . . . . . . . . nap

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 cF
W
2
1
V
4
8
Y
4
9
W
8
0
C
8
1
H
1
1
1
W
1
1
2
T
1
1
4
F
1
1
6
F
1
2
3
P
2
1
9
W
2
2
0
C
2
9
9
L
3
0
1
S
3
0
3
C
3
0
4
[1]1ah0.a . . . . . . . . . . . . . * . . nap
[1]1ah3.a . . . . . . . . . . . . . . . . nap
[1]1ah4.a . . . . . . . . . . . . . * . . nap
[1]1eko.a . . . . . . . . . . . . . * . . nap

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
1ah0.a:sbi
1ah3.a:tol
1ah4.a is apo
1eko.a:i84
[1] 1ah0.a
0
2.0 - 0.4
[1] 1ah3.a 0.1
0
- 0.5
[1] 1ah4.a 0 1.9
-
0.4
[1] 1eko.a 0.1 1.7 -
0.2
[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
1ah0.a
1ah3.a
1ah4.a
1eko.a
[1] 1ah0.a
0
.13 .01 .07
[1] 1ah3.a .13
0
.11 .12
[1] 1ah4.a .01 .11
0
.08
[1] 1eko.a .07 .12 .08
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.5 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
1ah0.a
1ah3.a
1ah4.a
1eko.a
[1] 1ah0.a
0
0.4 0.2 0.3
[1] 1ah3.a 0.4
0
0.5 0.4
[1] 1ah4.a 0.2 0.5
0
0.3
[1] 1eko.a 0.3 0.4 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
1ah0.a
1ah3.a
1ah4.a
1eko.a
[1] 1ah0.a
0
0.9 0.2 0.5
[1] 1ah3.a 0.9
0
0.9 0.8
[1] 1ah4.a 0.2 0.9
0
0.5
[1] 1eko.a 0.5 0.8 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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