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AL3A1_HUMAN_2_453

Aldehyde dehydrogenase, dimeric NADP-preferring [Aldehyde dehydrogenase family]

Composition of the binding site

Protein chains homodimer
A1 (AL3A1_HUMAN):62, 63, 66, 115, 116, 119, 120, 123, 210, 234, 238, 243:245, 392, 393, 395, 396, 402, 413, 41462, 63, 66, 115, 116, 119, 120, 123, 210, 234, 238, 243:245, 392, 393, 395, 396, 402, 413, 414
A2 (AL3A1_HUMAN):442442
Metals (Me):K

Full PDB list

3sza, 3szb, 4h80, 4l1o, 4l2o

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
E
6
2
Y
6
6
N
1
1
5
Y
1
1
6
N
1
1
9
L
1
2
0
Q
1
2
3
E
2
1
0
W
2
3
4
M
2
3
8
T
2
4
3
C
2
4
4
V
2
4
5
I
3
9
2
V
3
9
3
I
3
9
5
T
3
9
6
F
4
0
2
Y
4
1
3
H
4
1
4
[1]3sza.a none . . . . . . . . . . . . . . . . . . . . K
[1]3szb.a i1e10 . . . . . . . . . . . * . . . . . . . . K
[1]4h80.c 04t24 . . . . . . . . . . . . . . . . . . . .
[1]4l1o.a 1vl18 . . . . . . . . . . . * . . . . . . . . K
[1]4l2o.g 1dd20 . . . . . . . . . . . . . . . . . . . .

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 A2 Me
E
6
2
E
6
3
Y
6
6
N
1
1
5
Y
1
1
6
N
1
1
9
L
1
2
0
Q
1
2
3
E
2
1
0
W
2
3
4
M
2
3
8
T
2
4
3
C
2
4
4
V
2
4
5
I
3
9
2
V
3
9
3
I
3
9
5
T
3
9
6
F
4
0
2
Y
4
1
3
H
4
1
4
R
4
4
2
[1]3sza.a . . . . . . . . . . . . . . . . . . . . . . K
[1]3szb.a . . . . . . . . . . . . * . . . . . . . . . K
[1]4h80.c . . . . . . . . . . . . . . . . . . . . . .
[1]4l1o.a . . . . . . . . . . . . * . . . . . . . . . K
[1]4l2o.g . . . . . . . . . . . . * . . . . . . . . .

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
3sza.a is apo
3szb.a:i1e
4h80.c:04t
4l1o.a:1vl
4l2o.g:1dd
[1] 3sza.a
-
0.4 0.5 0.7 0.4
[1] 3szb.a -
0.4
0.7 0.9 0.5
[1] 4h80.c - 0.2
0
0.4 0.3
[1] 4l1o.a - 0.7 0.8
0.3
0.6
[1] 4l2o.g - 0.5 0.6 0.7
0
[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
3sza.a
3szb.a
4h80.c
4l1o.a
4l2o.g
[1] 3sza.a
0
.01 .03 .03 .04
[1] 3szb.a .01
0
.04 .04 .04
[1] 4h80.c .03 .04
0
.06 .04
[1] 4l1o.a .03 .04 .06
0
.06
[1] 4l2o.g .04 .04 .04 .06
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
3sza.a
3szb.a
4h80.c
4l1o.a
4l2o.g
[1] 3sza.a
0
0.1 0.2 0.1 0.3
[1] 3szb.a 0.1
0
0.2 0.1 0.3
[1] 4h80.c 0.2 0.2
0
0.2 0.2
[1] 4l1o.a 0.1 0.1 0.2
0
0.3
[1] 4l2o.g 0.3 0.3 0.2 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 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
3sza.a
3szb.a
4h80.c
4l1o.a
4l2o.g
[1] 3sza.a
0
0.1 0.5 0.8 0.7
[1] 3szb.a 0.1
0
0.6 0.8 0.8
[1] 4h80.c 0.5 0.6
0
0.9 0.7
[1] 4l1o.a 0.8 0.8 0.9
0
0.8
[1] 4l2o.g 0.7 0.8 0.7 0.8
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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