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ANKX_LEGPH_1_484

Phosphocholine transferase AnkX

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (ANKX_LEGPH):D: Fido (226, 229, 232:237, 261, 262, 265)
28, 30, 31, 41, 44, 45, 48, 107
28, 30, 31, 41, 44, 45, 48, 107, 226, 229, 232:237, 261, 262, 265

Full PDB list

4bep, 4ber, 4bes, 4bet

Pocket contact map

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PDB.ch
   
ligand
A1
D
2
8
R
3
0
F
3
1
Y
4
1
R
4
4
E
4
5
C
4
8
F
1
0
7
E
2
2
6
H
2
2
9
D
2
3
3
A
2
3
4
N
2
3
5
G
2
3
6
R
2
3
7
P
2
6
1
N
2
6
2
D
2
6
5
[1]4bep.a none . . . . . . . . . . . . . . . . . .
[1]4ber.a c5p21 . . . . . . . . . . . . . . . . . .
[1]4bes.a c5p,pc32 . . . . . . . . . . . . . . . . . .
[1]4bet.a cdc31 . . . . . . . . . A . . . . . . . .

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
D
2
8
R
3
0
F
3
1
Y
4
1
R
4
4
E
4
5
C
4
8
F
1
0
7
E
2
2
6
H
2
2
9
R
2
3
2
D
2
3
3
A
2
3
4
N
2
3
5
G
2
3
6
R
2
3
7
P
2
6
1
N
2
6
2
D
2
6
5
[1]4bep.a . . . . . * . . . . . . . . . . . . .
[1]4ber.a . . . . . . . . . . . . . . . . . . .
[1]4bes.a . . . . . . . . . . . . . . . . . . .
[1]4bet.a . . . . . . . . . A . . . . . . . . .

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
4bep.a is apo
4ber.a:c5p
4bes.a:c5p,pc
4bet.a:cdc
[1] 4bep.a
-
1.1 1.2 1.3
[1] 4ber.a -
0.1
0.8 0.2
[1] 4bes.a - 0
0
0.2
[1] 4bet.a - 0.1 0.7
0.1
[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
4bep.a
4ber.a
4bes.a
4bet.a
[1] 4bep.a
0
.11 .07 .11
[1] 4ber.a .11
0
.04 .02
[1] 4bes.a .07 .04
0
.04
[1] 4bet.a .11 .02 .04
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.2 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
4bep.a
4ber.a
4bes.a
4bet.a
[1] 4bep.a
0
0.8 0.7 0.8
[1] 4ber.a 0.8
0
0.3 0.2
[1] 4bes.a 0.7 0.3
0
0.3
[1] 4bet.a 0.8 0.2 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
4bep.a
4ber.a
4bes.a
4bet.a
[1] 4bep.a
0
1.4 1.3 1.5
[1] 4ber.a 1.4
0
1.2 0.7
[1] 4bes.a 1.3 1.2
0
1.1
[1] 4bet.a 1.5 0.7 1.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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