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DHI1_CAVPO_25_296

Corticosteroid 11-beta-dehydrogenase isozyme 1 [Short-chain dehydrogenases/reductases (SDR) family]

Composition of the binding site

Protein chains monomer
A1 (DHI1_CAVPO):121, 123, 124, 126, 170:172, 177, 180, 183, 215:217, 222, 223, 226, 227, 231121, 123, 124, 126, 170:172, 177, 180, 183, 215:217, 222, 223, 226, 227, 231
Cofactors (cF):nap

Full PDB list

1xse, 3dwf, 3g49, 3lz6 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
Y
1
2
3
N
1
2
4
L
1
2
6
S
1
7
0
V
1
7
1
A
1
7
2
Y
1
7
7
I
1
8
0
Y
1
8
3
L
2
1
5
G
2
1
6
L
2
1
7
A
2
2
3
A
2
2
6
T
2
2
7
Y
2
3
1
[1]3g49.a 3g426 . . . . . . . . . . . . . . . . nap
[1]3lz6.a a0d20 . . . . . . . . . . . . . . . . nap
[2]3dwf.a none . . . . . . . . . . . . . . . . nap

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 cF
V
1
2
1
Y
1
2
3
N
1
2
4
L
1
2
6
S
1
7
0
V
1
7
1
A
1
7
2
Y
1
7
7
I
1
8
0
Y
1
8
3
L
2
1
5
G
2
1
6
L
2
1
7
T
2
2
2
A
2
2
3
A
2
2
6
T
2
2
7
Y
2
3
1
[1]3g49.a . . . . . . . . . . . . . . . . . . nap
[1]3lz6.a . . . . . . . . . . . . . . . . . . nap
[2]3dwf.a . * . . . . . . . . . . . . . . . . nap

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
3g49.a:3g4
3lz6.a:a0d
3dwf.a is apo
[1] 3g49.a
0.7
0 -
[1] 3lz6.a 1.9
0.1
-
[2] 3dwf.a 4.8 2.2
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
3g49.a
3lz6.a
3dwf.a
[1] 3g49.a
0
.07 .31
[1] 3lz6.a .07
0
.36
[2] 3dwf.a .31 .36
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.8 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
3g49.a
3lz6.a
3dwf.a
[1] 3g49.a
0
0.3 0.7
[1] 3lz6.a 0.3
0
0.7
[2] 3dwf.a 0.7 0.7
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
3g49.a
3lz6.a
3dwf.a
[1] 3g49.a
0
0.8 1.9
[1] 3lz6.a 0.8
0
2.1
[2] 3dwf.a 1.9 2.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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