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CATA_RHOOP_2_270

Catechol 1,2-dioxygenase [Intradiol ring-cleavage dioxygenase family]

Composition of the binding site

Protein chains monomer
A1 (CATA_RHOOP):67, 70, 71, 92, 94:96, 152, 186, 188, 207, 210, 212, 226, 24067, 70, 71, 92, 94:96, 152, 186, 188, 207, 210, 212, 226, 240
Metals (Me):Fe

Full PDB list

3hgi, 3hhx, 3hhy, 3hj8, 3hjq, 3hjs, 3hkp, 3i4v, 3i4y, 3i51

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
L
6
7
D
7
0
V
7
1
I
9
2
G
9
4
P
9
5
Y
9
6
Y
1
5
2
Y
1
8
6
I
1
8
8
R
2
0
7
H
2
1
0
H
2
1
2
A
2
4
0
[1]3hgi.a bez9 . . . . . . . . . . . . . . Fe
[1]3hhx.a pyg9 . . . . . . . . . . . . . . Fe
[1]3hhy.a caq8 . . . . . . . . . . . . . . Fe
[1]3hj8.a 4cl9 . . . . . . . . . . . . . . Fe
[1]3hjq.a mbd9 . . . . . . . . . . . . . . Fe
[1]3hjs.a mct9 . . . . . . . . . . . . . . Fe
[1]3hkp.a dhb11 . . . . . . . . . . . . . . Fe
[1]3i4v.a 3ce9 . . . . . . . . . . . . . . Fe
[1]3i4y.a 35c10 . . . . . . . . . . . . . . Fe
[1]3i51.a 45c10 . . . . . . . . . . . . . . Fe

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
L
6
7
D
7
0
V
7
1
I
9
2
G
9
4
P
9
5
Y
9
6
Y
1
5
2
Y
1
8
6
I
1
8
8
R
2
0
7
H
2
1
0
H
2
1
2
Q
2
2
6
A
2
4
0
[1]3hgi.a . . . . . . . . . . . . . . . Fe
[1]3hhx.a . . . . . . . . . . . . . . . Fe
[1]3hhy.a . . . . . . . . . . . . . . . Fe
[1]3hj8.a * . . . . . . . . . . . . . . Fe
[1]3hjq.a . . . . . . . . . . . . . . . Fe
[1]3hjs.a . . . . . . . . . . . . . . . Fe
[1]3hkp.a . . . . . . . . . . . . . . . Fe
[1]3i4v.a . . . . . . . . . . . . . . . Fe
[1]3i4y.a . . . . . . . . . . . . . . . Fe
[1]3i51.a . . . . . . . . . . . . . . . Fe

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
3hgi.a:bez
3hhx.a:pyg
3hhy.a:caq
3hj8.a:4cl
3hjq.a:mbd
3hjs.a:mct
3hkp.a:dhb
3i4v.a:3ce
3i4y.a:35c
3i51.a:45c
[1] 3hgi.a
0.2
0.4 0.3 0.5 0.4 0.6 0.4 0.5 0.5 0.8
[1] 3hhx.a 0.2
0
0.1 0.3 0.2 0.2 0.7 0.1 0.5 0.7
[1] 3hhy.a 0.2 0
0.1
0.3 0.2 0.2 0.5 0.1 0.5 0.6
[1] 3hj8.a 0.3 0 0.1
0.2
0.4 0.2 0.9 0.2 0.6 0.3
[1] 3hjq.a 0.2 0 0 0.3
0.2
0.2 0.4 0.1 0.5 0.4
[1] 3hjs.a 0.2 0 0 0.2 0.2
0.2
0.5 0.1 0.5 0.3
[1] 3hkp.a 0.1 0.1 0 0.3 0.3 0.3
0.2
0.2 0.3 0.6
[1] 3i4v.a 0.2 0 0 0.2 0.2 0.2 0.4
0.1
0.3 0.6
[1] 3i4y.a 0.2 0 0.1 0.3 0.2 0.2 0.6 0.1
0.4
0.3
[1] 3i51.a 0.1 0 0.1 0.1 0.2 0.1 0.7 0.1 0.5
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
3hgi.a
3hhx.a
3hhy.a
3hj8.a
3hjq.a
3hjs.a
3hkp.a
3i4v.a
3i4y.a
3i51.a
[1] 3hgi.a
0
.05 .05 .09 .07 .06 .03 .06 .07 .07
[1] 3hhx.a .05
0
.01 .05 .02 .03 .04 .03 .03 .04
[1] 3hhy.a .05 .01
0
.05 .02 .01 .04 .03 .03 .04
[1] 3hj8.a .09 .05 .05
0
.03 .03 .09 .06 .04 .05
[1] 3hjq.a .07 .02 .02 .03
0
.01 .06 .03 .01 .02
[1] 3hjs.a .06 .03 .01 .03 .01
0
.05 .04 .02 .03
[1] 3hkp.a .03 .04 .04 .09 .06 .05
0
.03 .06 .07
[1] 3i4v.a .06 .03 .03 .06 .03 .04 .03
0
.03 .05
[1] 3i4y.a .07 .03 .03 .04 .01 .02 .06 .03
0
.02
[1] 3i51.a .07 .04 .04 .05 .02 .03 .07 .05 .02
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.6 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
3hgi.a
3hhx.a
3hhy.a
3hj8.a
3hjq.a
3hjs.a
3hkp.a
3i4v.a
3i4y.a
3i51.a
[1] 3hgi.a
0
0.3 0.4 0.6 0.3 0.4 0.4 0.4 0.7 0.6
[1] 3hhx.a 0.3
0
0.2 0.5 0.1 0.2 0.3 0.3 0.6 0.6
[1] 3hhy.a 0.4 0.2
0
0.4 0.2 0.1 0.3 0.2 0.5 0.5
[1] 3hj8.a 0.6 0.5 0.4
0
0.4 0.3 0.4 0.3 0.3 0.2
[1] 3hjq.a 0.3 0.1 0.2 0.4
0
0.2 0.3 0.2 0.5 0.5
[1] 3hjs.a 0.4 0.2 0.1 0.3 0.2
0
0.3 0.2 0.5 0.5
[1] 3hkp.a 0.4 0.3 0.3 0.4 0.3 0.3
0
0.3 0.5 0.5
[1] 3i4v.a 0.4 0.3 0.2 0.3 0.2 0.2 0.3
0
0.4 0.4
[1] 3i4y.a 0.7 0.6 0.5 0.3 0.5 0.5 0.5 0.4
0
0.1
[1] 3i51.a 0.6 0.6 0.5 0.2 0.5 0.5 0.5 0.4 0.1
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
3hgi.a
3hhx.a
3hhy.a
3hj8.a
3hjq.a
3hjs.a
3hkp.a
3i4v.a
3i4y.a
3i51.a
[1] 3hgi.a
0
0.7 0.9 1.1 0.8 0.9 0.9 0.9 1.1 1.1
[1] 3hhx.a 0.7
0
0.6 0.8 0.6 0.5 0.6 0.5 0.8 0.8
[1] 3hhy.a 0.9 0.6
0
0.4 0.2 0.5 0.4 0.6 0.7 0.8
[1] 3hj8.a 1.1 0.8 0.4
0
0.5 0.6 0.5 0.6 0.5 0.5
[1] 3hjq.a 0.8 0.6 0.2 0.5
0
0.5 0.4 0.5 0.7 0.8
[1] 3hjs.a 0.9 0.5 0.5 0.6 0.5
0
0.6 0.3 0.5 0.6
[1] 3hkp.a 0.9 0.6 0.4 0.5 0.4 0.6
0
0.6 0.7 0.8
[1] 3i4v.a 0.9 0.5 0.6 0.6 0.5 0.3 0.6
0
0.5 0.5
[1] 3i4y.a 1.1 0.8 0.7 0.5 0.7 0.5 0.7 0.5
0
0.4
[1] 3i51.a 1.1 0.8 0.8 0.5 0.8 0.6 0.8 0.5 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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