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CP51A_HUMAN_57_503

Lanosterol 14-alpha demethylase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP51A_HUMAN):74, 77, 100, 101, 105, 107, 131, 134, 135, 137, 139, 143:145, 152, 159, 233:241, 304, 307, 308, 310, 311, 315, 376, 377, 379, 381, 402, 449, 487, 48874, 77, 100, 101, 105, 107, 131, 134, 135, 137, 139, 143:145, 152, 159, 233:241, 304, 307, 308, 310, 311, 315, 376, 377, 379, 381, 402, 449, 487, 488
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

3jus, 3juv, 3ld6, 4uhi, 4uhl (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
F
7
7
M
1
0
0
V
1
0
1
F
1
0
5
Y
1
0
7
Y
1
3
1
L
1
3
4
T
1
3
5
F
1
3
9
A
1
4
4
Y
1
4
5
F
1
5
2
L
1
5
9
F
2
3
4
S
2
3
5
H
2
3
6
W
2
3
9
M
3
0
4
G
3
0
7
L
3
0
8
L
3
1
0
A
3
1
1
T
3
1
5
I
3
7
7
I
3
7
9
M
3
8
1
C
4
0
2
M
4
8
7
I
4
8
8
[1]3jus.a ecl,ecn48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3ld6.a kkk36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4uhi.a vfv,vfv82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[2]3juv.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 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
A
7
4
F
7
7
M
1
0
0
V
1
0
1
F
1
0
5
Y
1
0
7
Y
1
3
1
L
1
3
4
T
1
3
5
P
1
3
7
F
1
3
9
V
1
4
3
A
1
4
4
Y
1
4
5
F
1
5
2
L
1
5
9
G
2
3
3
F
2
3
4
S
2
3
5
H
2
3
6
A
2
3
7
A
2
3
8
W
2
3
9
L
2
4
0
L
2
4
1
M
3
0
4
G
3
0
7
L
3
0
8
L
3
1
0
A
3
1
1
T
3
1
5
P
3
7
6
I
3
7
7
I
3
7
9
M
3
8
1
C
4
0
2
C
4
4
9
M
4
8
7
I
4
8
8
[1]3jus.a . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3ld6.a . . . . . . . * . . . . . . . . . * . . . . . . . . . . . . . . . . . . . * . hem Fe
[1]4uhi.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[2]3juv.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
3jus.a:ecl,ecn
3ld6.a:kkk
4uhi.a:vfv
3juv.a is apo
[1] 3jus.a
0
0.2 2.5 -
[1] 3ld6.a 0.4
0
5.3 -
[1] 4uhi.a 0.2 0.2
0.3
-
[2] 3juv.a 4.6 7.9 26
-
[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
3jus.a
3ld6.a
4uhi.a
3juv.a
[1] 3jus.a
0
.11 .07 .68
[1] 3ld6.a .11
0
.14 .70
[1] 4uhi.a .07 .14
0
.69
[2] 3juv.a .68 .70 .69
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.5 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
3jus.a
3ld6.a
4uhi.a
3juv.a
[1] 3jus.a
0
0.7 0.9 3.5
[1] 3ld6.a 0.7
0
0.9 3.4
[1] 4uhi.a 0.9 0.9
0
3.9
[2] 3juv.a 3.5 3.4 3.9
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.9 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
3jus.a
3ld6.a
4uhi.a
3juv.a
[1] 3jus.a
0
1.2 1.6 4.1
[1] 3ld6.a 1.2
0
1.5 3.8
[1] 4uhi.a 1.6 1.5
0
4.1
[2] 3juv.a 4.1 3.8 4.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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