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CP21A_HUMAN_27_494

Steroid 21-hydroxylase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP21A_HUMAN):100, 106, 108, 109, 197, 198, 201, 230, 233, 286, 287, 290, 291, 295, 359, 363, 469100, 106, 108, 109, 197, 198, 201, 230, 233, 286, 287, 290, 291, 295, 359, 363, 469
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

4y8w, 5vbu

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
V
1
0
0
S
1
0
8
L
1
0
9
V
1
9
7
L
1
9
8
W
2
0
1
I
2
3
0
R
2
3
3
V
2
8
6
D
2
8
7
I
2
9
0
G
2
9
1
T
2
9
5
V
3
5
9
L
3
6
3
[1]4y8w.c str23 . . . . . . . . . . . . . . . hem Fe
[1]5vbu.a 3qz24 . . . . . . . . . . . . . . . hem 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

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PDB.ch
A1 cF Me
V
1
0
0
D
1
0
6
S
1
0
8
L
1
0
9
V
1
9
7
L
1
9
8
W
2
0
1
I
2
3
0
R
2
3
3
V
2
8
6
D
2
8
7
I
2
9
0
G
2
9
1
T
2
9
5
V
3
5
9
L
3
6
3
V
4
6
9
[1]4y8w.c . . . . . . . . . . . . . . . . . hem Fe
[1]5vbu.a . . . . . . . . . . . . . . . . . hem 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
4y8w.c:str
5vbu.a:3qz
[1] 4y8w.c
0.1
0.1
[1] 5vbu.a 0.1
0
[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
4y8w.c
5vbu.a
[1] 4y8w.c
0
.01
[1] 5vbu.a .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.2 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
4y8w.c
5vbu.a
[1] 4y8w.c
0
0.3
[1] 5vbu.a 0.3
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

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
4y8w.c
5vbu.a
[1] 4y8w.c
0
0.4
[1] 5vbu.a 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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