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HSD_MYCTU_1_260

3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase [Short-chain dehydrogenases/reductases (SDR) family]

Composition of the binding site

Protein chains monomer
A1 (HSD_MYCTU):92, 94, 142, 147, 150, 153, 185, 190, 191, 193, 194, 198, 19992, 94, 142, 147, 150, 153, 185, 190, 191, 193, 194, 198, 199
Cofactors (cF):nad

Full PDB list

1nff, 1nfq, 1nfr

Pocket contact map

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PDB.ch
   
ligand
A1 cF
L
9
2
I
9
4
E
1
4
2
T
1
4
7
C
1
5
0
Y
1
5
3
L
1
8
5
V
1
9
4
I
1
9
8
F
1
9
9
[1]1nff.a none . . . . . . . . . . nad
[1]1nfq.a aoi21 . . . . . . . . . .
[1]1nfr.d none . . . . . . . . . . nad

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
L
9
2
I
9
4
E
1
4
2
T
1
4
7
C
1
5
0
Y
1
5
3
L
1
8
5
M
1
9
0
T
1
9
1
W
1
9
3
V
1
9
4
I
1
9
8
F
1
9
9
[1]1nff.a . . . . . . . . . . . . . nad
[1]1nfq.a . . . . . . . . . . . . .
[1]1nfr.d . . . . . . . * . . . . . nad

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
1nff.a is apo
1nfq.a:aoi
1nfr.d is apo
[1] 1nff.a
-
0.2 -
[1] 1nfq.a -
0
-
[1] 1nfr.d - 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
1nff.a
1nfq.a
1nfr.d
[1] 1nff.a
0
.02 0
[1] 1nfq.a .02
0
.02
[1] 1nfr.d 0 .02
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.3 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
1nff.a
1nfq.a
1nfr.d
[1] 1nff.a
0
0.4 0.3
[1] 1nfq.a 0.4
0
0.2
[1] 1nfr.d 0.3 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 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
1nff.a
1nfq.a
1nfr.d
[1] 1nff.a
0
0.6 0.5
[1] 1nfq.a 0.6
0
0.3
[1] 1nfr.d 0.5 0.3
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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