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AK1C1_HUMAN_1_323

Aldo-keto reductase family 1 member C1 [Aldo/keto reductase family]

Composition of the binding site

Protein chains monomer
A1 (AK1C1_HUMAN):24, 54, 55, 86, 117, 118, 127:129, 167, 222, 227, 306, 308, 310, 31124, 54, 55, 86, 117, 118, 127:129, 167, 222, 227, 306, 308, 310, 311
Cofactors (cF):nap

Full PDB list

1mrq, 3c3u, 3gug, 3nty, 4yvp

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
Y
2
4
L
5
4
Y
5
5
W
8
6
H
1
1
7
F
1
1
8
V
1
2
8
I
1
2
9
H
2
2
2
W
2
2
7
L
3
0
6
L
3
0
8
F
3
1
1
[1]1mrq.a str23 . . . . . . . . . . . . . nap
[1]3c3u.a c2u12 . . . . . . . . . . . . . nap
[1]3gug.a c2u12 . . . . . . . . . . . V . nap
[1]3nty.a 5p317 . . . . . . . . . . . . . nap
[1]4yvp.a gbm33 . . . . . . . . . . . . . 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
Y
2
4
L
5
4
Y
5
5
W
8
6
H
1
1
7
F
1
1
8
E
1
2
7
V
1
2
8
I
1
2
9
N
1
6
7
H
2
2
2
W
2
2
7
L
3
0
6
L
3
0
8
I
3
1
0
F
3
1
1
[1]1mrq.a . . . . . . . . . . . . . . . . nap
[1]3c3u.a . . . . . . . . . . . * . . . . nap
[1]3gug.a . . . . . . . . . . . * . V . . nap
[1]3nty.a . . . . . . . . . . . * . . . . nap
[1]4yvp.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
1mrq.a:str
3c3u.a:c2u
3gug.a:c2u
3nty.a:5p3
4yvp.a:gbm
[1] 1mrq.a
0
0.3 0.3 0.8 0.5
[1] 3c3u.a 1.4
0
0.1 0.5 1.4
[1] 3gug.a 1.5 0
0
0.2 1.3
[1] 3nty.a 1.6 0 0.1
0.1
1.3
[1] 4yvp.a 1.1 0.3 0.4 0.8
0.1
[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
1mrq.a
3c3u.a
3gug.a
3nty.a
4yvp.a
[1] 1mrq.a
0
.15 .18 .17 .11
[1] 3c3u.a .15
0
.07 .06 .10
[1] 3gug.a .18 .07
0
.04 .14
[1] 3nty.a .17 .06 .04
0
.13
[1] 4yvp.a .11 .10 .14 .13
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
1mrq.a
3c3u.a
3gug.a
3nty.a
4yvp.a
[1] 1mrq.a
0
0.2 0.3 0.3 0.4
[1] 3c3u.a 0.2
0
0.2 0.2 0.4
[1] 3gug.a 0.3 0.2
0
0.3 0.5
[1] 3nty.a 0.3 0.2 0.3
0
0.4
[1] 4yvp.a 0.4 0.4 0.5 0.4
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

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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
1mrq.a
3c3u.a
3gug.a
3nty.a
4yvp.a
[1] 1mrq.a
0
0.7 0.8 0.8 0.9
[1] 3c3u.a 0.7
0
0.4 0.4 0.9
[1] 3gug.a 0.8 0.4
0
0.3 0.9
[1] 3nty.a 0.8 0.4 0.3
0
0.9
[1] 4yvp.a 0.9 0.9 0.9 0.9
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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