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AK1BA_HUMAN_1_316

Aldo-keto reductase family 1 member B10 [Aldo/keto reductase family]

Composition of the binding site

Protein chains monomer
A1 (AK1BA_HUMAN):21, 22, 48, 49, 80, 111, 112, 114, 116, 123:125, 129, 131, 161, 210, 219, 220, 299:304, 310:31221, 22, 48, 49, 80, 111, 112, 114, 116, 123:125, 129, 131, 161, 210, 219, 220, 299:304, 310:312
Cofactors (cF):nap

Full PDB list

1zua, 4ga8, 4gab, 4gq0, 4gqg, 4i5x, 4icc, 4jih, 4jii, 4wev, 4xzl, 4xzm, 4xzn, 5lik, 5liu, 5liw, 5lix, 5liy, 5m2f

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
W
2
1
K
2
2
V
4
8
Y
4
9
W
8
0
H
1
1
1
W
1
1
2
Q
1
1
4
F
1
1
6
F
1
2
3
P
1
2
4
K
1
2
5
G
1
2
9
A
1
3
1
N
1
6
1
Y
2
1
0
P
2
1
9
W
2
2
0
C
2
9
9
N
3
0
0
V
3
0
1
L
3
0
2
Q
3
0
3
S
3
0
4
Y
3
1
0
F
3
1
2
[1]4gq0.a qap21 . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4gqg.a none . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4i5x.a flf20 . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4jih.a epr13 . . . . . . . . . . . . . . . . . . * . . . . . . . nap
[1]4jii.x zst29 . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4xzm.x none . . . . . . . . . . . * . . . . . . . . . . . . . . nap
[1]4xzn.x none . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[1]5lix.x mk425 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[1]5liy.x dqp27 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[1]5m2f.x uv827 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[2]1zua.x tol24 . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[2]4ga8.a sbi17 . . . . . . . . . . . . . . . . . . . . L . . . . . nap
[2]4gab.a fid20 . . . . . . . . . . . . . . . . . . . . L . . . . . nap
[2]4icc.x 64i22 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[2]4wev.x suz25 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[2]4xzl.x f4925 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[2]5lik.x w8x23 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[2]5liu.x 38824 . . . . . . . . . . . R . . . . . . . . L . . . . . nap
[3]5liw.x 1wx,1wx54 . . . . . . . . . . . R . . . . . . . . L . . . . . 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
K
2
2
V
4
8
Y
4
9
W
8
0
H
1
1
1
W
1
1
2
Q
1
1
4
F
1
1
6
F
1
2
3
P
1
2
4
K
1
2
5
G
1
2
9
A
1
3
1
N
1
6
1
Y
2
1
0
P
2
1
9
W
2
2
0
C
2
9
9
N
3
0
0
V
3
0
1
L
3
0
2
Q
3
0
3
S
3
0
4
Y
3
1
0
P
3
1
1
F
3
1
2
[1]4gq0.a . . . . . . * . . . . . . . . . . * . . * * . . . . . nap
[1]4gqg.a * . . . . . * . . . . * . . . . . * . . * * . . . . . nap
[1]4i5x.a * . . * . . * . . * . * . . . . . * . . * * . . . . . nap
[1]4jih.a * . . . . . * . . . . . . . . . . * cso . * * . . . . . nap
[1]4jii.x * . . . . . * . . * . . . . . . . * . . . * . . . . . nap
[1]4xzm.x * . . . . . * . . . . * . . . . . * . . * * . . . . . nap
[1]4xzn.x * . . . . . * . . . . R . . . . . . . . L * . . . . . nap
[1]5lix.x . . . . . . * . . . . R . . . . . * . . L . . . . . . nap
[1]5liy.x . . . . . . * . . . . R . . . . . * . . L . . . . . . nap
[1]5m2f.x * . . . . . * . . . . R . . . . . * . . L * . . . . . nap
[2]1zua.x * . . . . . * * . . . * . . . . . * . . * . . . . . . nap
[2]4ga8.a . . . . . . * * . * . * . . . . . * . . L . . . . . . nap
[2]4gab.a . . . . . . * * . * . * . . . . . * . * L . * . . . . nap
[2]4icc.x . . . . . . * * . . . R . . . . . . . . L . . . . . . nap
[2]4wev.x . . . . . . * * . . . R . . . . . * . . L . . . . . . nap
[2]4xzl.x . . . . . . * * . . . R . . . . . * . . L . . . . . . nap
[2]5lik.x . . . . . . * * . . . R . . . . . * . . L . . . . . . nap
[2]5liu.x . . . . . . * * . . . R . . . . . * . . L . . . . . . nap
[3]5liw.x . . . . . . * . . . . R . . . . . * . . L * . . . . . 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

zoom: [−] [+]; [view as image]; [download as text]

pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
4gq0.a:qap
4gqg.a is apo
4i5x.a:flf
4jih.a:epr
4jii.x:zst
4xzm.x is apo
4xzn.x is apo
5lix.x:mk4
5liy.x:dqp
5m2f.x:uv8
1zua.x:tol
4ga8.a:sbi
4gab.a:fid
4icc.x:64i
4wev.x:suz
4xzl.x:f49
5lik.x:w8x
5liu.x:388
5liw.x:1wx
[1] 4gq0.a
0
- 1.1 0.3 5.0 - - 2.2 4.4 1.3 2.1 0.1 0.7 4.6 0.8 0.7 0.9 0.7 4.0
[1] 4gqg.a 0.8
-
1.0 0 5.1 - - 1.4 3.8 1.9 2.2 0.1 0.8 5.0 1.3 0.9 1.1 0.9 4.5
[1] 4i5x.a 1.3 -
0
0.6 4.6 - - 2.7 4.1 3.1 2.8 0.6 1.6 4.9 2.4 1.6 2.3 2.0 4.4
[1] 4jih.a 0.1 - 1.1
0
4.3 - - 2.1 4.9 0.8 2.2 0.3 1.3 5.6 1.3 0.4 0.4 0.6 4.2
[1] 4jii.x 2.2 - 1.7 1.2
0
- - 3.0 5.7 5.0 2.3 0.5 0.5 5.6 2.3 1.3 2.2 1.8 5.3
[1] 4xzm.x 0.3 - 1.2 0.5 4.9
-
- 2.4 4.3 1.8 3.9 0.7 1.9 4.5 1.8 1.1 1.3 1.9 4.7
[1] 4xzn.x 0.6 - 1.2 0.7 7.0 -
-
3.6 6.2 1.1 3.6 1.2 3.1 4.6 2.1 1.8 2.2 2.3 5.9
[1] 5lix.x 0.7 - 0.9 1.1 4.3 - -
0.2
1.5 0.5 2.1 0.2 1.3 2.9 1.4 1.3 1.9 1.6 1.4
[1] 5liy.x 0 - 0.6 0 2.9 - - 0.1
0.3
0.2 0.8 0.1 0.1 1.4 0 0 0.1 0 0.2
[1] 5m2f.x 0.1 - 1.7 0.4 5.5 - - 2.2 5.2
0.2
2.0 0.4 1.6 4.3 1.2 1.0 0.7 1.3 4.7
[2] 1zua.x 1.2 - 1.9 1.1 3.6 - - 5.5 7.9 3.1
0.1
0.2 0.5 4.6 1.3 0.4 0.6 0.5 6.1
[2] 4ga8.a 1.4 - 1.8 1.3 4.6 - - 5.4 8.1 4.1 1.7
0.2
0.3 3.9 1.7 1.1 1.4 1.1 6.6
[2] 4gab.a 2.8 - 1.6 1.5 4.7 - - 6.3 8.8 5.6 2.9 0.2
0.1
3.7 1.7 2.6 2.5 2.2 7.0
[2] 4icc.x 0.3 - 1.7 0.9 4.3 - - 5.5 6.5 1.6 0.8 0.1 0.1
0.2
0.4 0.1 0.1 0.2 5.1
[2] 4wev.x 0.3 - 1.7 0.8 4.1 - - 5.6 7.8 1.8 1.1 0.1 0.1 3.5
0.1
0.1 0.1 0.1 6.0
[2] 4xzl.x 0.3 - 1.8 1.0 3.4 - - 5.3 6.9 2.3 1.1 0.3 0.3 3.5 0.6
0
0.5 0.2 6.2
[2] 5lik.x 0.2 - 1.7 0.6 3.8 - - 5.7 7.1 2.4 1.5 0.1 0.1 3.5 0.7 0.2
0.2
0.2 5.3
[2] 5liu.x 0.2 - 1.3 0.8 3.6 - - 5.3 7.8 1.9 1.3 0.2 0.1 4.1 0.2 0.2 0.1
0
5.8
[3] 5liw.x 2.0 - 0.9 0.2 3.5 - - 0 0.4 3.1 2.4 0.1 0.1 1.5 2.5 2.0 2.2 2.1
0.2
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (3 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
4gq0.a
4gqg.a
4i5x.a
4jih.a
4jii.x
4xzm.x
4xzn.x
5lix.x
5liy.x
5m2f.x
1zua.x
4ga8.a
4gab.a
4icc.x
4wev.x
4xzl.x
5lik.x
5liu.x
5liw.x
[1] 4gq0.a
0
.08 .13 .10 .16 .16 .20 .23 .21 .18 .34 .35 .43 .43 .38 .31 .37 .36 .24
[1] 4gqg.a .08
0
.15 .10 .13 .17 .24 .28 .26 .20 .27 .31 .40 .45 .39 .30 .38 .37 .24
[1] 4i5x.a .13 .15
0
.19 .19 .23 .30 .33 .30 .28 .37 .35 .43 .51 .44 .38 .37 .41 .28
[1] 4jih.a .10 .10 .19
0
.16 .18 .23 .25 .22 .17 .36 .39 .46 .47 .42 .34 .38 .37 .24
[1] 4jii.x .16 .13 .19 .16
0
.28 .33 .37 .34 .29 .36 .37 .46 .53 .43 .37 .44 .41 .31
[1] 4xzm.x .16 .17 .23 .18 .28
0
.11 .24 .26 .13 .41 .43 .53 .43 .48 .36 .44 .46 .26
[1] 4xzn.x .20 .24 .30 .23 .33 .11
0
.18 .29 .13 .40 .42 .52 .35 .43 .35 .44 .44 .34
[1] 5lix.x .23 .28 .33 .25 .37 .24 .18
0
.12 .16 .31 .31 .40 .23 .28 .22 .27 .27 .31
[1] 5liy.x .21 .26 .30 .22 .34 .26 .29 .12
0
.22 .37 .39 .46 .29 .34 .29 .32 .30 .24
[1] 5m2f.x .18 .20 .28 .17 .29 .13 .13 .16 .22
0
.37 .40 .50 .31 .38 .33 .38 .38 .27
[2] 1zua.x .34 .27 .37 .36 .36 .41 .40 .31 .37 .37
0
.08 .16 .27 .18 .14 .20 .20 .50
[2] 4ga8.a .35 .31 .35 .39 .37 .43 .42 .31 .39 .40 .08
0
.14 .27 .20 .14 .21 .22 .50
[2] 4gab.a .43 .40 .43 .46 .46 .53 .52 .40 .46 .50 .16 .14
0
.32 .24 .20 .24 .26 .57
[2] 4icc.x .43 .45 .51 .47 .53 .43 .35 .23 .29 .31 .27 .27 .32
0
.15 .19 .24 .22 .48
[2] 4wev.x .38 .39 .44 .42 .43 .48 .43 .28 .34 .38 .18 .20 .24 .15
0
.14 .13 .09 .52
[2] 4xzl.x .31 .30 .38 .34 .37 .36 .35 .22 .29 .33 .14 .14 .20 .19 .14
0
.17 .16 .45
[2] 5lik.x .37 .38 .37 .38 .44 .44 .44 .27 .32 .38 .20 .21 .24 .24 .13 .17
0
.09 .44
[2] 5liu.x .36 .37 .41 .37 .41 .46 .44 .27 .30 .38 .20 .22 .26 .22 .09 .16 .09
0
.46
[3] 5liw.x .24 .24 .28 .24 .31 .26 .34 .31 .24 .27 .50 .50 .57 .48 .52 .45 .44 .46
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.6 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone 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
4gq0.a
4gqg.a
4i5x.a
4jih.a
4jii.x
4xzm.x
4xzn.x
5lix.x
5liy.x
5m2f.x
1zua.x
4ga8.a
4gab.a
4icc.x
4wev.x
4xzl.x
5lik.x
5liu.x
5liw.x
[1] 4gq0.a
0
0.5 0.7 0.4 0.6 0.7 0.7 0.8 1.4 0.7 1.2 1.1 1.1 1.3 1.3 1.3 1.3 1.3 0.8
[1] 4gqg.a 0.5
0
0.7 0.6 0.6 0.7 0.7 0.8 1.3 0.7 1.1 1.0 1.0 1.3 1.3 1.3 1.2 1.2 0.8
[1] 4i5x.a 0.7 0.7
0
0.8 0.8 0.8 0.8 0.9 1.4 0.8 1.3 1.2 1.2 1.4 1.4 1.4 1.4 1.4 1.0
[1] 4jih.a 0.4 0.6 0.8
0
0.7 0.9 0.9 0.9 1.4 0.8 1.3 1.2 1.3 1.3 1.4 1.4 1.4 1.3 0.8
[1] 4jii.x 0.6 0.6 0.8 0.7
0
0.8 0.9 0.8 1.2 0.7 1.1 1.1 1.1 1.2 1.2 1.3 1.2 1.2 0.7
[1] 4xzm.x 0.7 0.7 0.8 0.9 0.8
0
0.3 0.5 1.3 0.4 1.2 1.2 1.2 1.1 1.2 1.3 1.2 1.2 0.8
[1] 4xzn.x 0.7 0.7 0.8 0.9 0.9 0.3
0
0.5 1.3 0.4 1.2 1.2 1.2 1.1 1.2 1.2 1.2 1.2 0.8
[1] 5lix.x 0.8 0.8 0.9 0.9 0.8 0.5 0.5
0
1.1 0.5 1.1 1.0 1.1 0.9 1.1 1.1 1.0 1.0 0.8
[1] 5liy.x 1.4 1.3 1.4 1.4 1.2 1.3 1.3 1.1
0
1.2 1.0 1.1 1.3 1.0 1.0 0.8 0.9 0.9 1.0
[1] 5m2f.x 0.7 0.7 0.8 0.8 0.7 0.4 0.4 0.5 1.2
0
1.1 1.1 1.1 1.0 1.1 1.1 1.1 1.1 0.6
[2] 1zua.x 1.2 1.1 1.3 1.3 1.1 1.2 1.2 1.1 1.0 1.1
0
0.3 0.6 0.5 0.5 0.6 0.5 0.6 1.2
[2] 4ga8.a 1.1 1.0 1.2 1.2 1.1 1.2 1.2 1.0 1.1 1.1 0.3
0
0.4 0.6 0.6 0.7 0.6 0.6 1.2
[2] 4gab.a 1.1 1.0 1.2 1.3 1.1 1.2 1.2 1.1 1.3 1.1 0.6 0.4
0
0.8 0.8 1.0 0.8 0.8 1.3
[2] 4icc.x 1.3 1.3 1.4 1.3 1.2 1.1 1.1 0.9 1.0 1.0 0.5 0.6 0.8
0
0.4 0.4 0.5 0.5 1.1
[2] 4wev.x 1.3 1.3 1.4 1.4 1.2 1.2 1.2 1.1 1.0 1.1 0.5 0.6 0.8 0.4
0
0.3 0.3 0.3 1.1
[2] 4xzl.x 1.3 1.3 1.4 1.4 1.3 1.3 1.2 1.1 0.8 1.1 0.6 0.7 1.0 0.4 0.3
0
0.4 0.3 1.1
[2] 5lik.x 1.3 1.2 1.4 1.4 1.2 1.2 1.2 1.0 0.9 1.1 0.5 0.6 0.8 0.5 0.3 0.4
0
0.2 1.2
[2] 5liu.x 1.3 1.2 1.4 1.3 1.2 1.2 1.2 1.0 0.9 1.1 0.6 0.6 0.8 0.5 0.3 0.3 0.2
0
1.1
[3] 5liw.x 0.8 0.8 1.0 0.8 0.7 0.8 0.8 0.8 1.0 0.6 1.2 1.2 1.3 1.1 1.1 1.1 1.2 1.1
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.0 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
4gq0.a
4gqg.a
4i5x.a
4jih.a
4jii.x
4xzm.x
4xzn.x
5lix.x
5liy.x
5m2f.x
1zua.x
4ga8.a
4gab.a
4icc.x
4wev.x
4xzl.x
5lik.x
5liu.x
5liw.x
[1] 4gq0.a
0
0.6 1.4 0.6 1.5 1.1 1.1 1.6 1.9 1.2 2.0 1.9 2.0 2.2 2.0 2.0 2.0 2.0 1.3
[1] 4gqg.a 0.6
0
1.5 0.7 1.4 1.2 1.1 1.6 1.9 1.2 1.9 1.8 1.9 2.2 2.0 2.1 2.0 2.0 1.4
[1] 4i5x.a 1.4 1.5
0
1.5 2.0 1.6 1.6 1.9 2.2 1.5 2.4 2.3 2.4 2.4 2.2 2.2 2.1 2.2 1.6
[1] 4jih.a 0.6 0.7 1.5
0
1.5 1.3 1.3 1.6 1.9 1.4 2.0 1.9 2.0 2.2 2.0 2.0 2.0 2.0 1.4
[1] 4jii.x 1.5 1.4 2.0 1.5
0
1.4 1.5 1.6 2.0 1.4 1.9 1.8 1.8 2.1 1.9 2.0 2.0 1.9 1.4
[1] 4xzm.x 1.1 1.2 1.6 1.3 1.4
0
0.3 1.2 1.7 0.5 2.0 1.9 1.9 2.0 1.9 2.0 1.9 1.9 1.0
[1] 4xzn.x 1.1 1.1 1.6 1.3 1.5 0.3
0
1.2 1.8 0.5 1.9 2.0 2.0 2.0 1.9 2.0 2.0 1.9 1.4
[1] 5lix.x 1.6 1.6 1.9 1.6 1.6 1.2 1.2
0
1.2 1.1 1.6 1.6 1.7 1.5 1.5 1.5 1.4 1.4 1.5
[1] 5liy.x 1.9 1.9 2.2 1.9 2.0 1.7 1.8 1.2
0
1.7 1.5 1.5 1.7 1.6 1.4 1.4 1.4 1.4 1.7
[1] 5m2f.x 1.2 1.2 1.5 1.4 1.4 0.5 0.5 1.1 1.7
0
1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.2
[2] 1zua.x 2.0 1.9 2.4 2.0 1.9 2.0 1.9 1.6 1.5 1.9
0
0.5 0.8 1.4 0.8 1.0 1.0 0.9 1.9
[2] 4ga8.a 1.9 1.8 2.3 1.9 1.8 1.9 2.0 1.6 1.5 1.9 0.5
0
0.6 1.4 0.8 1.0 1.0 0.9 2.1
[2] 4gab.a 2.0 1.9 2.4 2.0 1.8 1.9 2.0 1.7 1.7 1.9 0.8 0.6
0
1.5 1.1 1.2 1.2 1.1 2.2
[2] 4icc.x 2.2 2.2 2.4 2.2 2.1 2.0 2.0 1.5 1.6 1.9 1.4 1.4 1.5
0
1.1 1.1 1.2 1.2 2.2
[2] 4wev.x 2.0 2.0 2.2 2.0 1.9 1.9 1.9 1.5 1.4 1.9 0.8 0.8 1.1 1.1
0
0.7 0.7 0.6 2.1
[2] 4xzl.x 2.0 2.1 2.2 2.0 2.0 2.0 2.0 1.5 1.4 1.9 1.0 1.0 1.2 1.1 0.7
0
0.5 0.5 2.1
[2] 5lik.x 2.0 2.0 2.1 2.0 2.0 1.9 2.0 1.4 1.4 1.9 1.0 1.0 1.2 1.2 0.7 0.5
0
0.4 2.0
[2] 5liu.x 2.0 2.0 2.2 2.0 1.9 1.9 1.9 1.4 1.4 1.9 0.9 0.9 1.1 1.2 0.6 0.5 0.4
0
2.0
[3] 5liw.x 1.3 1.4 1.6 1.4 1.4 1.0 1.4 1.5 1.7 1.2 1.9 2.1 2.2 2.2 2.1 2.1 2.0 2.0
0
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