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BAS_RHEPA_1_384

Polyketide synthase BAS [Chalcone/stilbene synthases family]

Composition of the binding site

Protein chains homodimer
A1 (BAS_RHEPA):125, 156, 157, 190, 203, 204, 207, 208, 249, 256:258, 260, 329, 368125, 156, 157, 190, 203, 204, 207, 208, 249, 256:258, 260, 329, 368
A2 (BAS_RHEPA):130130

Full PDB list

3a5q, 3a5r, 3a5s

Pocket contact map

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PDB.ch
   
ligand
A1 A2
L
1
2
5
G
1
5
6
C
1
5
7
C
1
9
0
L
2
0
8
G
2
4
9
L
2
5
6
S
2
5
7
F
2
5
8
P
3
6
8
M
1
3
0
[1]3a5q.a none . . . . . . . . . . .
[1]3a5r.b hc411 . . * . . . . . . . .
[1]3a5s.a none . . . . F . . . . . .

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 A2
L
1
2
5
G
1
5
6
C
1
5
7
C
1
9
0
I
2
0
3
G
2
0
4
I
2
0
7
L
2
0
8
G
2
4
9
L
2
5
6
S
2
5
7
F
2
5
8
L
2
6
0
N
3
2
9
P
3
6
8
M
1
3
0
[1]3a5q.a . . . . . . . . . . . * . . . .
[1]3a5r.b . . * . . . . . . . . . . . . .
[1]3a5s.a . . * . . . L F . . . . . . . .

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
3a5q.a is apo
3a5r.b:hc4
3a5s.a is apo
[1] 3a5q.a
-
3.9 -
[1] 3a5r.b -
0.6
-
[1] 3a5s.a - 0.6
-
[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
3a5q.a
3a5r.b
3a5s.a
[1] 3a5q.a
0
.23 .23
[1] 3a5r.b .23
0
0
[1] 3a5s.a .23 0
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.7 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
3a5q.a
3a5r.b
3a5s.a
[1] 3a5q.a
0
0.5 0.4
[1] 3a5r.b 0.5
0
0.3
[1] 3a5s.a 0.4 0.3
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
3a5q.a
3a5r.b
3a5s.a
[1] 3a5q.a
0
1.3 1.3
[1] 3a5r.b 1.3
0
0.7
[1] 3a5s.a 1.3 0.7
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

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