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AZOR_ECOLI_2_201_dicoumarol

FMN-dependent NADH-azoreductase [Azoreductase type 1 family]

Composition of the binding site

Protein chains homodimer
A1 (AZOR_ECOLI):98, 99, 142, 143, 145, 178, 17998, 99, 142, 143, 145, 178, 179
A2 (AZOR_ECOLI):119, 121, 163119, 121, 163
Cofactors (cF):fmn

Full PDB list

1tik, 1v4b, 2d5i, 2z98, 2z9b, 2z9c, 2z9d (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2 cF
N
9
8
F
9
9
G
1
4
2
G
1
4
3
H
1
4
5
A
1
7
8
F
1
1
9
Y
1
2
1
F
1
6
3
[1]2z98.a none . . . . . . . . . fmn
[1]2z9c.a dtc25 . . . . . . . . . fmn

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
N
9
8
F
9
9
G
1
4
2
G
1
4
3
H
1
4
5
A
1
7
8
Y
1
7
9
F
1
1
9
Y
1
2
1
F
1
6
3
[1]2z98.a . . . . . . . . . . fmn
[1]2z9c.a . . . . . . . . . . fmn

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
2z98.a is apo
2z9c.a:dtc
[1] 2z98.a
-
0.1
[1] 2z9c.a -
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
2z98.a
2z9c.a
[1] 2z98.a
0
.01
[1] 2z9c.a .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 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
2z98.a
2z9c.a
[1] 2z98.a
0
0.5
[1] 2z9c.a 0.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
2z98.a
2z9c.a
[1] 2z98.a
0
0.8
[1] 2z9c.a 0.8
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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