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BLAR_STAAU_332_584

Regulatory protein BlaR1 [Peptidase M56 family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (BLAR_STAAU):R: Penicillin-binding (388, 389, 392, 420, 421, 423, 424, 436, 437, 439, 476, 477, 526:531, 536)388, 389, 392, 420, 421, 423, 424, 436, 437, 439, 476, 477, 526:531, 536

Full PDB list

1xa1, 1xa7, 1xkz, 3q7v, 3q7z, 3q81, 3q82, 3uy6

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
N
3
8
8
S
3
8
9
F
4
2
1
A
4
2
3
W
4
2
4
N
4
3
6
S
4
3
7
N
4
3
9
M
4
7
6
E
4
7
7
K
5
2
6
T
5
2
7
G
5
2
8
T
5
2
9
G
5
3
0
I
5
3
1
Y
5
3
6
[1]1xa1.b none . . . . . . . . . . . . . . . . .
[1]1xkz.a caz31 . * . . . . . . . . . . . . . . .
[1]3q7v.b none . . . . . . . . . . . . . . . . .
[1]3q7z.a bou31 . * . . . . . . . . . . . . . . .
[1]3q81.a im220 . * . . . . . . . . . . . . . . .
[1]3q82.a mer26 . * . . . . . . . . . . . . . . .
[1]3uy6.b none . . . . . . . V . . . . . . . . .
[2]1xa7.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

[download in TSV format]
   
PDB.ch
A1
N
3
8
8
S
3
8
9
K
3
9
2
P
4
2
0
F
4
2
1
A
4
2
3
W
4
2
4
N
4
3
6
S
4
3
7
N
4
3
9
M
4
7
6
E
4
7
7
K
5
2
6
T
5
2
7
G
5
2
8
T
5
2
9
G
5
3
0
I
5
3
1
Y
5
3
6
[1]1xa1.b . * . . . . . . . . * . . . . . . * .
[1]1xkz.a . * . . . . . . . . . . . . . . . . .
[1]3q7v.b . * * . . . . . . . * . . . . . . * .
[1]3q7z.a . * . . . . . . . . * . . . . . . * .
[1]3q81.a . * . . . . . . . . . . . . . . . * .
[1]3q82.a . * . . . . . . . . . . . . . . . * .
[1]3uy6.b . . . . . . . . . V . . . . . . . * .
[2]1xa7.b . pg1 . . * . . . . . mse . . . . . . * .

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
1xa1.b is apo
1xkz.a:caz
3q7v.b is apo
3q7z.a:bou
3q81.a:im2
3q82.a:mer
3uy6.b is apo
1xa7.b is apo
[1] 1xa1.b
-
1.7 - 0.5 1.3 1.3 - -
[1] 1xkz.a -
0.6
- 1.0 1.0 1.7 - -
[1] 3q7v.b - 1.5
-
0.9 1.4 1.3 - -
[1] 3q7z.a - 1.8 -
0.6
1.4 1.3 - -
[1] 3q81.a - 1.6 - 0.6
0.6
0.7 - -
[1] 3q82.a - 1.8 - 0.8 0.6
0.6
- -
[1] 3uy6.b - 1.6 - 0.5 1.2 1.0
-
-
[2] 1xa7.b - 18 - 16 12 14 -
-
[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
1xa1.b
1xkz.a
3q7v.b
3q7z.a
3q81.a
3q82.a
3uy6.b
1xa7.b
[1] 1xa1.b
0
.11 .04 .04 .06 .07 .06 .95
[1] 1xkz.a .11
0
.10 .12 .11 .10 .13 .94
[1] 3q7v.b .04 .10
0
.04 .06 .06 .04 .96
[1] 3q7z.a .04 .12 .04
0
.06 .06 .05 .97
[1] 3q81.a .06 .11 .06 .06
0
.03 .06 .98
[1] 3q82.a .07 .10 .06 .06 .03
0
.06 .98
[1] 3uy6.b .06 .13 .04 .05 .06 .06
0
.99
[2] 1xa7.b .95 .94 .96 .97 .98 .98 .99
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.8 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
1xa1.b
1xkz.a
3q7v.b
3q7z.a
3q81.a
3q82.a
3uy6.b
1xa7.b
[1] 1xa1.b
0
0.8 0.4 0.5 0.5 0.5 0.4 1.1
[1] 1xkz.a 0.8
0
0.5 0.3 0.4 0.4 0.5 0.5
[1] 3q7v.b 0.4 0.5
0
0.3 0.3 0.3 0.2 0.8
[1] 3q7z.a 0.5 0.3 0.3
0
0.2 0.2 0.2 0.7
[1] 3q81.a 0.5 0.4 0.3 0.2
0
0.1 0.2 0.8
[1] 3q82.a 0.5 0.4 0.3 0.2 0.1
0
0.3 0.8
[1] 3uy6.b 0.4 0.5 0.2 0.2 0.2 0.3
0
0.8
[2] 1xa7.b 1.1 0.5 0.8 0.7 0.8 0.8 0.8
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 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
1xa1.b
1xkz.a
3q7v.b
3q7z.a
3q81.a
3q82.a
3uy6.b
1xa7.b
[1] 1xa1.b
0
1.1 0.8 0.9 0.9 0.9 0.8 1.4
[1] 1xkz.a 1.1
0
0.9 0.8 0.8 0.9 0.8 1.0
[1] 3q7v.b 0.8 0.9
0
0.5 0.6 0.7 0.5 1.3
[1] 3q7z.a 0.9 0.8 0.5
0
0.5 0.6 0.4 1.1
[1] 3q81.a 0.9 0.8 0.6 0.5
0
0.2 0.5 1.2
[1] 3q82.a 0.9 0.9 0.7 0.6 0.2
0
0.6 1.3
[1] 3uy6.b 0.8 0.8 0.5 0.4 0.5 0.6
0
1.2
[2] 1xa7.b 1.4 1.0 1.3 1.1 1.2 1.3 1.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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