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AZOR1_PSEPK_1_203_catalytic

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

Composition of the binding site

Protein chains homodimer
A1 (AZOR1_PSEPK):9, 11, 14:17, 94:98, 139:142, 144, 177:1799, 11, 14:17, 94:98, 139:142, 144, 177:179
A2 (AZOR1_PSEPK):50, 55, 56, 59, 118, 120, 16350, 55, 56, 59, 118, 120, 163

Full PDB list

4c0w, 4c0x, 4c14

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
S
9
L
1
1
N
1
4
S
1
5
A
1
6
S
1
7
P
9
4
M
9
5
Y
9
6
N
9
7
F
9
8
T
1
3
9
A
1
4
0
G
1
4
1
G
1
4
2
H
1
4
4
L
1
7
7
A
1
7
8
Y
1
7
9
F
5
0
L
5
5
V
5
6
G
5
9
Y
1
2
0
F
1
6
3
[1]4c0w.a 12p,fmn47 . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4c0x.a aqn,fmn51 . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4c14.a fd577 . . . . . . . . . . . . . . . . . . . . . . . . .

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
S
9
L
1
1
N
1
4
S
1
5
A
1
6
S
1
7
P
9
4
M
9
5
Y
9
6
N
9
7
F
9
8
T
1
3
9
A
1
4
0
G
1
4
1
G
1
4
2
H
1
4
4
L
1
7
7
A
1
7
8
Y
1
7
9
F
5
0
L
5
5
V
5
6
G
5
9
F
1
1
8
Y
1
2
0
F
1
6
3
[1]4c0w.a . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4c0x.a . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4c14.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
4c0w.a:12p,fmn
4c0x.a:aqn,fmn
4c14.a:fd5
[1] 4c0w.a
0
0.1 0.5
[1] 4c0x.a 0
0
0.9
[1] 4c14.a 0.2 0.2
0.3
[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
4c0w.a
4c0x.a
4c14.a
[1] 4c0w.a
0
.02 .02
[1] 4c0x.a .02
0
.03
[1] 4c14.a .02 .03
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
4c0w.a
4c0x.a
4c14.a
[1] 4c0w.a
0
0.2 0.2
[1] 4c0x.a 0.2
0
0.2
[1] 4c14.a 0.2 0.2
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
4c0w.a
4c0x.a
4c14.a
[1] 4c0w.a
0
0.4 0.7
[1] 4c0x.a 0.4
0
0.6
[1] 4c14.a 0.7 0.6
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

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