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ALDA_ECOLI_1_479

Lactaldehyde dehydrogenase [Aldehyde dehydrogenase family]

Composition of the binding site

Protein chains monomer
A1 (ALDA_ECOLI):100, 103, 107, 154, 157, 279, 286, 442, 443100, 103, 107, 154, 157, 279, 286, 442, 443

Full PDB list

2hg2, 2ilu, 2imp, 2opx (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1
L
1
0
0
F
1
0
7
F
1
5
4
F
1
5
7
I
2
7
9
N
2
8
6
F
4
4
2
E
4
4
3
[1]2opx.a dxc28 . . . . . . . .
[2]2hg2.a none . . . . . . . .

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
L
1
0
0
V
1
0
3
F
1
0
7
F
1
5
4
F
1
5
7
I
2
7
9
N
2
8
6
F
4
4
2
E
4
4
3
[1]2opx.a . . . . . . . . .
[2]2hg2.a . . . . . . . * .

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
2opx.a:dxc
2hg2.a is apo
[1] 2opx.a
0
-
[2] 2hg2.a 2.6
-
[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
2opx.a
2hg2.a
[1] 2opx.a
0
.29
[2] 2hg2.a .29
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
2opx.a
2hg2.a
[1] 2opx.a
0
0.4
[2] 2hg2.a 0.4
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
2opx.a
2hg2.a
[1] 2opx.a
0
1.5
[2] 2hg2.a 1.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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