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DBR_TOBAC_1_343

2-alkenal reductase (NADP(+)-dependent) [NADP-dependent oxidoreductase L4BD family]

Composition of the binding site

Protein chains homodimer
A1 (DBR_TOBAC):55, 136, 258, 283:28555, 136, 258, 283:285
A2 (DBR_TOBAC):270, 273270, 273
Cofactors (cF):nap

Full PDB list

4hfj, 4hfm, 4hfn (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1 A2 cF
Y
5
5
M
1
3
6
Y
2
5
8
L
2
8
3
F
2
8
5
F
2
7
0
I
2
7
3
[1]4hfn.a ciy13 . . . . . . . nap
[1]4hfn.b none . . - . . . . 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 A2 cF
Y
5
5
M
1
3
6
Y
2
5
8
L
2
8
3
V
2
8
4
F
2
8
5
F
2
7
0
I
2
7
3
[1]4hfn.a . . . . . . . . nap
[1]4hfn.b . . - . . . . . 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
4hfn.a:ciy
4hfn.b is apo
[1] 4hfn.a
0
-
[1] 4hfn.b 0.1
-
[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
4hfn.a
4hfn.b
[1] 4hfn.a
0
.01
[1] 4hfn.b .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.2 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
4hfn.a
4hfn.b
[1] 4hfn.a
0
0.4
[1] 4hfn.b 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
4hfn.a
4hfn.b
[1] 4hfn.a
0
0.5
[1] 4hfn.b 0.5
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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