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CYAA_BACAN_291_800

Calmodulin-sensitive adenylate cyclase [Adenylyl cyclase class-2 family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CYAA_BACAN):R: Catalytic CA1 (329, 346, 348)
R: Catalytic CB (351, 353, 354, 372, 382)
R: Catalytic CA2 (490, 491, 493, 546:549, 577:580, 582, 583, 586, 588)
329, 346, 348, 351, 353, 354, 372, 382, 490, 491, 493, 546:549, 577:580, 582, 583, 586, 588
Metals (Me):Yb

Full PDB list

1k8t, 1k90, 1k93, 1pk0, 1s26, 1sk6 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
R
3
2
9
K
3
4
6
L
3
4
8
H
3
5
1
K
3
5
3
S
3
5
4
K
3
7
2
K
3
8
2
A
4
9
0
D
4
9
1
D
4
9
3
G
5
4
7
T
5
4
8
H
5
7
7
G
5
7
8
T
5
7
9
N
5
8
3
F
5
8
6
[1]1k90.a 3at30 . . . . . . . . . . . . . . . . . . Yb
[1]1k93.b none . . . . . . . . . . . . . . . . . .
[1]1pk0.a ema26 . . . . . . . . . . . . . . . . . . Yb
[1]1s26.a apc31 . . . . . . . . . . . . . . . . . . Yb
[1]1sk6.b cmp,yb23 . . . . . . . . . . . . . . . . . . Yb

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 Me
R
3
2
9
K
3
4
6
L
3
4
8
H
3
5
1
K
3
5
3
S
3
5
4
K
3
7
2
K
3
8
2
A
4
9
0
D
4
9
1
D
4
9
3
K
5
4
6
G
5
4
7
T
5
4
8
L
5
4
9
H
5
7
7
G
5
7
8
T
5
7
9
E
5
8
0
D
5
8
2
N
5
8
3
F
5
8
6
E
5
8
8
[1]1k90.a . . . . . . . . . . . . . . . . . . . . . . . Yb
[1]1k93.b . . . . . * . . . . . . . . . . . . . . . . .
[1]1pk0.a . . . . . . . . . . . . . . . . . . . . . . . Yb
[1]1s26.a . . . . . . . . . . . . . . . . . . . . . . . Yb
[1]1sk6.b . . . . . . . . . . . . . . . . . . . . . . . Yb

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
1k90.a:3at
1k93.b is apo
1pk0.a:ema
1s26.a:apc
1sk6.b:cmp,yb
[1] 1k90.a
0.2
- 0.1 0.9 0.8
[1] 1k93.b 0.7
-
0.8 1.4 0.3
[1] 1pk0.a 0.8 -
0
1.2 0.9
[1] 1s26.a 0.1 - 0.1
0.1
0.6
[1] 1sk6.b 0.2 - 0.2 0.3
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
1k90.a
1k93.b
1pk0.a
1s26.a
1sk6.b
[1] 1k90.a
0
.09 .05 .05 .06
[1] 1k93.b .09
0
.08 .08 .05
[1] 1pk0.a .05 .08
0
.05 .07
[1] 1s26.a .05 .08 .05
0
.04
[1] 1sk6.b .06 .05 .07 .04
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.9 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
1k90.a
1k93.b
1pk0.a
1s26.a
1sk6.b
[1] 1k90.a
0
0.8 0.5 0.4 0.8
[1] 1k93.b 0.8
0
0.7 0.6 0.6
[1] 1pk0.a 0.5 0.7
0
0.4 0.8
[1] 1s26.a 0.4 0.6 0.4
0
0.7
[1] 1sk6.b 0.8 0.6 0.8 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.6 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
1k90.a
1k93.b
1pk0.a
1s26.a
1sk6.b
[1] 1k90.a
0
1.0 0.7 0.7 1.1
[1] 1k93.b 1.0
0
0.9 0.9 1.0
[1] 1pk0.a 0.7 0.9
0
0.6 1.0
[1] 1s26.a 0.7 0.9 0.6
0
1.0
[1] 1sk6.b 1.1 1.0 1.0 1.0
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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