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CYAA_BORPE_4_364

Bifunctional hemolysin/adenylate cyclase

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CYAA_BORPE):R: A, catalytic (58, 60, 65, 188, 190, 270, 298:300, 303, 304)58, 60, 65, 188, 190, 270, 298:300, 303, 304
Metals (Me):Mg

Full PDB list

1yrt, 1yru, 1zot, 2col (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
L
6
0
K
6
5
D
1
8
8
D
1
9
0
G
2
7
0
H
2
9
8
G
2
9
9
T
3
0
0
N
3
0
4
[1]1zot.a ema26 . . . . . . . . . Mg
[1]2col.a none . . . . . . . . . Mg

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
K
5
8
L
6
0
K
6
5
D
1
8
8
D
1
9
0
G
2
7
0
H
2
9
8
G
2
9
9
T
3
0
0
N
3
0
3
N
3
0
4
[1]1zot.a . . . . . . . . . . . Mg
[1]2col.a . . . . . . . . . . . Mg

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
1zot.a:ema
2col.a is apo
[1] 1zot.a
0.2
-
[1] 2col.a 0.4
-
[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
1zot.a
2col.a
[1] 1zot.a
0
.02
[1] 2col.a .02
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
1zot.a
2col.a
[1] 1zot.a
0
0.2
[1] 2col.a 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.1 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
1zot.a
2col.a
[1] 1zot.a
0
0.5
[1] 2col.a 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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