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ASST_ECOL6_28_598

Arylsulfate sulfotransferase AssT [Aryl sulfotransferase family]

Composition of the binding site

Protein chains monomer
A1 (ASST_ECOL6):198, 235, 237, 279, 347:352, 354, 383, 385, 463, 527, 528, 584, 586198, 235, 237, 279, 347:352, 354, 383, 385, 463, 527, 528, 584, 586

Full PDB list

3elq, 3ets, 3ett, 4p04, 4p05, 4p06, 4p07 (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1
F
1
9
8
Y
2
3
5
H
2
7
9
V
3
4
8
H
3
8
3
N
3
8
5
H
4
6
3
I
5
2
7
T
5
2
8
T
5
8
4
Y
5
8
6
[1]3ets.b 4mu13 . . . - . . * . . . .
[1]3ett.a npo10 . . . . . . * . . . .
[1]4p04.a none . . . . . . N . . . .
[1]4p05.a 4ns14 . . . - . . N . . . .
[1]4p06.a mux17 . . . - . . N . . . .
[2]4p07.b 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
F
1
9
8
Y
2
3
5
M
2
3
7
H
2
7
9
A
3
4
7
V
3
4
8
C
3
4
9
V
3
5
0
N
3
5
1
V
3
5
2
L
3
5
4
H
3
8
3
N
3
8
5
H
4
6
3
I
5
2
7
T
5
2
8
T
5
8
4
Y
5
8
6
[1]3ets.b . . . . - - - - - - . . . hs8 . . . .
[1]3ett.a . . . . . . - - - - - . . hs8 . . . .
[1]4p04.a . . . . . . . . - - - . . N . . . .
[1]4p05.a . . . . . - - - - - - . . N . . . .
[1]4p06.a . . . . . - - - - - - . . N . . . .
[2]4p07.b . . . . . . - * * . . . . . . . . .

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
3ets.b:4mu
3ett.a:npo
4p04.a is apo
4p05.a:4ns
4p06.a:mux
4p07.b is apo
[1] 3ets.b
0.1
0 - 2.9 2.9 -
[1] 3ett.a 0.9
0.1
- 2.9 2.8 -
[1] 4p04.a 0.2 0.1
-
0 1.0 -
[1] 4p05.a 0.4 0 -
0
0.4 -
[1] 4p06.a 0.2 0 - 0
0.4
-
[2] 4p07.b 5.6 5.4 - 4.9 6.3
-
[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
3ets.b
3ett.a
4p04.a
4p05.a
4p06.a
4p07.b
[1] 3ets.b
0
.04 .18 .17 .16 .53
[1] 3ett.a .04
0
.22 .19 .18 .49
[1] 4p04.a .18 .22
0
.05 .04 .42
[1] 4p05.a .17 .19 .05
0
.01 .38
[1] 4p06.a .16 .18 .04 .01
0
.38
[2] 4p07.b .53 .49 .42 .38 .38
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.5 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
3ets.b
3ett.a
4p04.a
4p05.a
4p06.a
4p07.b
[1] 3ets.b
0
0.2 0.2 0.2 0.2 0.8
[1] 3ett.a 0.2
0
0.5 0.3 0.2 0.8
[1] 4p04.a 0.2 0.5
0
0.3 0.2 1.8
[1] 4p05.a 0.2 0.3 0.3
0
0.3 0.3
[1] 4p06.a 0.2 0.2 0.2 0.3
0
0.3
[2] 4p07.b 0.8 0.8 1.8 0.3 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
3ets.b
3ett.a
4p04.a
4p05.a
4p06.a
4p07.b
[1] 3ets.b
0
0.2 0.6 0.5 0.5 1.1
[1] 3ett.a 0.2
0
0.7 0.5 0.5 0.8
[1] 4p04.a 0.6 0.7
0
0.4 0.4 1.6
[1] 4p05.a 0.5 0.5 0.4
0
0.3 0.5
[1] 4p06.a 0.5 0.5 0.4 0.3
0
0.5
[2] 4p07.b 1.1 0.8 1.6 0.5 0.5
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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