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ARSA_HUMAN_19_507

Arylsulfatase A [Sulfatase family]

Composition of the binding site

Protein chains monomer
A1 (ARSA_HUMAN):30, 69, 91, 123, 125, 150, 229, 285, 287, 288, 302, 40530, 69, 91, 123, 125, 150, 229, 285, 287, 288, 302, 405
Metals (Me):Ca/Mg

Full PDB list

1auk, 1e1z, 1e2s, 1e33, 1e3c, 1n2k, 1n2l (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
C
6
9
V
9
1
K
1
2
3
H
1
2
5
S
1
5
0
H
2
2
9
E
2
8
5
M
2
8
7
R
2
8
8
K
3
0
2
H
4
0
5
[1]1auk.a none * . . . . . . . . . . Mg
[1]1e1z.p none S . . . . . . . . . . Mg
[1]1e2s.p csn15 A . . . . . . . . . . Mg
[1]1e33.p none * . . . . . . . . . . Mg
[2]1n2k.a none * . . . . . . . . . . Ca

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 Me
D
3
0
C
6
9
V
9
1
K
1
2
3
H
1
2
5
S
1
5
0
H
2
2
9
E
2
8
5
M
2
8
7
R
2
8
8
K
3
0
2
H
4
0
5
[1]1auk.a . * . . . . . . . . . . Mg
[1]1e1z.p . S . . . . . . . . . . Mg
[1]1e2s.p . A . . . . . . . . . . Mg
[1]1e33.p . * . . . . . . . . . . Mg
[2]1n2k.a . fgp . . . . . . . . . . Ca

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
1auk.a is apo
1e1z.p is apo
1e2s.p:csn
1e33.p is apo
1n2k.a is apo
[1] 1auk.a
-
- 0.3 - -
[1] 1e1z.p -
-
0.1 - -
[1] 1e2s.p - -
0.2
- -
[1] 1e33.p - - 0.7
-
-
[2] 1n2k.a - - 3.4 -
-
[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
1auk.a
1e1z.p
1e2s.p
1e33.p
1n2k.a
[1] 1auk.a
0
.02 .01 .05 .29
[1] 1e1z.p .02
0
.01 .05 .27
[1] 1e2s.p .01 .01
0
.04 .28
[1] 1e33.p .05 .05 .04
0
.24
[2] 1n2k.a .29 .27 .28 .24
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
1auk.a
1e1z.p
1e2s.p
1e33.p
1n2k.a
[1] 1auk.a
0
0.1 0.1 0.2 0.2
[1] 1e1z.p 0.1
0
0.1 0.2 0.2
[1] 1e2s.p 0.1 0.1
0
0.2 0.2
[1] 1e33.p 0.2 0.2 0.2
0
0.2
[2] 1n2k.a 0.2 0.2 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
1auk.a
1e1z.p
1e2s.p
1e33.p
1n2k.a
[1] 1auk.a
0
0.2 0.2 0.2 0.3
[1] 1e1z.p 0.2
0
0.2 0.2 0.3
[1] 1e2s.p 0.2 0.2
0
0.2 0.4
[1] 1e33.p 0.2 0.2 0.2
0
0.4
[2] 1n2k.a 0.3 0.3 0.4 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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