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AK1A1_HUMAN_1_325

Alcohol dehydrogenase [NADP(+)] [Aldo/keto reductase family]

Composition of the binding site

Protein chains monomer
A1 (AK1A1_HUMAN):22, 23, 49, 50, 82, 113, 114, 125, 218:220, 298:302, 309, 31222, 23, 49, 50, 82, 113, 114, 125, 218:220, 298:302, 309, 312
Cofactors (cF):nap

Full PDB list

1hqt, 2alr, 3cv7, 3fx4, 3h4g, 4gac (Pocketome entry); 1ae4, 1cwn (unprocessed)

Pocket contact map

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PDB.ch
   
ligand
A1 cF
W
2
2
I
4
9
Y
5
0
W
8
2
H
1
1
3
W
1
1
4
F
1
2
5
R
2
1
8
A
2
1
9
W
2
2
0
Y
2
9
8
I
2
9
9
V
3
0
0
P
3
0
1
M
3
0
2
R
3
1
2
[1]2alr.a none . . . . . . . - - - . . . . . .
[1]3cv7.a c2u12 . . . . . . . . . . F . . . . . nap
[1]3fx4.a fx425 . . . . . . . . . . F . . . . . nap
[1]4gac.a none . V . . . . . . . . . . . . . .
[2]1hqt.a none . . F . . . . . . . F . . . . . nap
[2]3h4g.a fid20 . . . . . . . . . . F . . . . . 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

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PDB.ch
A1 cF
W
2
2
K
2
3
I
4
9
Y
5
0
W
8
2
H
1
1
3
W
1
1
4
F
1
2
5
R
2
1
8
A
2
1
9
W
2
2
0
Y
2
9
8
I
2
9
9
V
3
0
0
P
3
0
1
M
3
0
2
R
3
0
9
R
3
1
2
[1]2alr.a . . . . . . . . - - - . . . . . . .
[1]3cv7.a . . . . . . . . . . . F . . . . - . nap
[1]3fx4.a . . . . . . . . . . . F . . . . . . nap
[1]4gac.a . . V . . . . . * . . . . . . . . .
[2]1hqt.a . . . F . . . . . . * F . . . . . . nap
[2]3h4g.a . . . . . . . . . . * F . . . . . . 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
2alr.a is apo
3cv7.a:c2u
3fx4.a:fx4
4gac.a is apo
1hqt.a is apo
3h4g.a:fid
[1] 2alr.a
-
0 0.2 - - 0.2
[1] 3cv7.a -
0.1
0.1 - - 0.1
[1] 3fx4.a - 0.5
0
- - 0.1
[1] 4gac.a - 0 2.0
-
- 0.7
[2] 1hqt.a - 0 5.0 -
-
0.9
[2] 3h4g.a - 0 5.1 - -
0.1
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 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
2alr.a
3cv7.a
3fx4.a
4gac.a
1hqt.a
3h4g.a
[1] 2alr.a
0
.03 .04 .12 .29 .30
[1] 3cv7.a .03
0
.03 .15 .29 .29
[1] 3fx4.a .04 .03
0
.17 .32 .31
[1] 4gac.a .12 .15 .17
0
.42 .42
[2] 1hqt.a .29 .29 .32 .42
0
.13
[2] 3h4g.a .30 .29 .31 .42 .13
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.8 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
2alr.a
3cv7.a
3fx4.a
4gac.a
1hqt.a
3h4g.a
[1] 2alr.a
0
1.3 1.8 0.7 1.2 1.3
[1] 3cv7.a 1.3
0
0.7 3.1 1.7 0.6
[1] 3fx4.a 1.8 0.7
0
2.9 2.3 1.1
[1] 4gac.a 0.7 3.1 2.9
0
3.5 2.8
[2] 1hqt.a 1.2 1.7 2.3 3.5
0
1.8
[2] 3h4g.a 1.3 0.6 1.1 2.8 1.8
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.3 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
2alr.a
3cv7.a
3fx4.a
4gac.a
1hqt.a
3h4g.a
[1] 2alr.a
0
1.4 2.1 1.1 1.7 1.9
[1] 3cv7.a 1.4
0
0.5 2.8 1.6 0.7
[1] 3fx4.a 2.1 0.5
0
3.0 2.9 3.1
[1] 4gac.a 1.1 2.8 3.0
0
3.8 3.5
[2] 1hqt.a 1.7 1.6 2.9 3.8
0
2.2
[2] 3h4g.a 1.9 0.7 3.1 3.5 2.2
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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