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AK1CL_MOUSE_2_323

Aldo-keto reductase family 1 member C21 [Aldo/keto reductase family]

Composition of the binding site

Protein chains monomer
A1 (AK1CL_MOUSE):24:27, 31, 54, 55, 57, 86, 117, 118, 129, 224, 227, 30624:27, 31, 54, 55, 57, 86, 117, 118, 129, 224, 227, 306
Cofactors (cF):nap/ndp

Full PDB list

2he5, 2he8, 2hej, 2ipf, 2ipg, 2p5n, 3cv6, 3fjn (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
A
2
4
L
2
5
L
2
7
K
3
1
Y
5
5
W
8
6
H
1
1
7
Y
1
1
8
F
1
2
9
Y
2
2
4
W
2
2
7
I
3
0
6
[1]2ipf.a ffa21 . . . . . . . . . . . . nap
[1]2ipg.a ffa21 . . . A . . . . . . . . nap
[1]2p5n.b none . . . . . . . . . . . . ndp
[1]3cv6.a hxs20 . . . . . . . . . . . . nap
[1]3fjn.b none . . . . . . . . . D . .

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

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PDB.ch
A1 cF
A
2
4
L
2
5
P
2
6
L
2
7
K
3
1
V
5
4
Y
5
5
T
5
7
W
8
6
H
1
1
7
Y
1
1
8
F
1
2
9
Y
2
2
4
W
2
2
7
I
3
0
6
[1]2ipf.a . . . . . . . . . . . . . . . nap
[1]2ipg.a . . . . A . . . . . . . . . . nap
[1]2p5n.b . . . * . . . . . . . . . . . ndp
[1]3cv6.a . . . . . . . . . . . . . . . nap
[1]3fjn.b . . . . . . . . . . . . D . .

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
2ipf.a:ffa
2ipg.a:ffa
2p5n.b is apo
3cv6.a:hxs
3fjn.b is apo
[1] 2ipf.a
0
0 - 0.6 -
[1] 2ipg.a 0
0
- 0.4 -
[1] 2p5n.b 0.9 0.8
-
0.3 -
[1] 3cv6.a 0.3 0.2 -
0.1
-
[1] 3fjn.b 0.1 0.1 - 0.3
-
[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
2ipf.a
2ipg.a
2p5n.b
3cv6.a
3fjn.b
[1] 2ipf.a
0
.01 .09 .05 .03
[1] 2ipg.a .01
0
.08 .04 .01
[1] 2p5n.b .09 .08
0
.07 .07
[1] 3cv6.a .05 .04 .07
0
.03
[1] 3fjn.b .03 .01 .07 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.8 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
2ipf.a
2ipg.a
2p5n.b
3cv6.a
3fjn.b
[1] 2ipf.a
0
0.2 0.3 0.6 4.1
[1] 2ipg.a 0.2
0
0.2 0.5 4.0
[1] 2p5n.b 0.3 0.2
0
0.5 4.1
[1] 3cv6.a 0.6 0.5 0.5
0
3.9
[1] 3fjn.b 4.1 4.0 4.1 3.9
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.5 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
2ipf.a
2ipg.a
2p5n.b
3cv6.a
3fjn.b
[1] 2ipf.a
0
0.2 0.7 1.1 6.7
[1] 2ipg.a 0.2
0
0.7 1.0 6.7
[1] 2p5n.b 0.7 0.7
0
0.8 6.7
[1] 3cv6.a 1.1 1.0 0.8
0
6.5
[1] 3fjn.b 6.7 6.7 6.7 6.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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