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CHOMT_MEDSA_1_372

Isoliquiritigenin 2'-O-methyltransferase [Class I-like SAM-binding methyltransferase superfamily. Cation-independent O- methyltransferase family. COMT subfamily]

Composition of the binding site

Protein chains monomer
A1 (CHOMT_MEDSA):29, 135, 138, 185, 189, 192, 278, 307, 325, 328, 329, 33229, 135, 138, 185, 189, 192, 278, 307, 325, 328, 329, 332

Full PDB list

1fp1, 1fpq

Pocket contact map

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PDB.ch
   
ligand
A1
F
1
3
5
F
1
3
8
F
1
8
5
M
1
8
9
V
1
9
2
H
2
7
8
F
3
0
7
L
3
2
5
L
3
2
8
M
3
2
9
T
3
3
2
[1]1fp1.d hcc19 . . . . . . . . . . .
[1]1fpq.a 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

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PDB.ch
A1
M
2
9
F
1
3
5
F
1
3
8
F
1
8
5
M
1
8
9
V
1
9
2
H
2
7
8
F
3
0
7
L
3
2
5
L
3
2
8
M
3
2
9
T
3
3
2
[1]1fp1.d . . . . . . . . . . . .
[1]1fpq.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
1fp1.d:hcc
1fpq.a is apo
[1] 1fp1.d
0
-
[1] 1fpq.a 0.2
-
[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
1fp1.d
1fpq.a
[1] 1fp1.d
0
.02
[1] 1fpq.a .02
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 6.7 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
1fp1.d
1fpq.a
[1] 1fp1.d
0
12
[1] 1fpq.a 12
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 5.8 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
1fp1.d
1fpq.a
[1] 1fp1.d
0
13
[1] 1fpq.a 13
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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