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CP51_MYCTU_1_451

Lanosterol 14-alpha demethylase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP51_MYCTU):72, 73, 76, 78, 79, 83, 89, 93, 96, 97, 99:101, 252, 255:257, 259, 260, 321, 323, 433, 43472, 73, 76, 78, 79, 83, 89, 93, 96, 97, 99:101, 252, 255:257, 259, 260, 321, 323, 433, 434
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

1e9x, 1ea1, 1h5z, 1u13, 1x8v, 2bz9, 2ci0, 2cib, 2vku, 2w09, 2w0a, 2w0b (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
Q
7
2
A
7
3
Y
7
6
F
7
8
M
7
9
F
8
3
F
8
9
R
9
6
K
9
7
L
1
0
0
H
1
0
1
S
2
5
2
F
2
5
5
A
2
5
6
H
2
5
9
T
2
6
0
L
3
2
1
I
3
2
3
M
4
3
3
V
4
3
4
[1]1e9x.a pim11 . . . . . . . . . . . . . . . . . . . . hem Fe
[1]1ea1.a tpf22 . . . . . . . . . . . . . . . . . . . . hem Fe
[1]1u13.a none . . . . . . - . . . . . . . . . . . . . hem Fe
[1]1x8v.a esl21 . . . . . . - . . . . . . . . . . . . . hem Fe
[1]2ci0.a 1cm18 . . . . . . - - - - - . . . . . . . . . hem Fe
[1]2cib.a cm629 . . . . . . - - - - - . . . . . . . . . hem Fe
[1]2vku.a dbe16 . . . . . . . . . . . . . . . . . . . . hem Fe
[1]2w09.a cm924 . . . . . . - - - - . . . . . . . . . . hem Fe
[1]2w0a.a cii22 . . . . . . . - - - - . . . . . . . . . hem Fe
[1]2w0b.a cmw24 . . . . . . . . . . . . . . . . . . . . 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

[download in TSV format]
   
PDB.ch
A1 cF Me
Q
7
2
A
7
3
Y
7
6
F
7
8
M
7
9
F
8
3
F
8
9
P
9
3
R
9
6
K
9
7
M
9
9
L
1
0
0
H
1
0
1
S
2
5
2
F
2
5
5
A
2
5
6
G
2
5
7
H
2
5
9
T
2
6
0
L
3
2
1
I
3
2
3
M
4
3
3
V
4
3
4
[1]1e9x.a . . . * . . . . . . . . . . . . . . . . . . . hem Fe
[1]1ea1.a . . . * . . . . * . . . . . . . . . . . . . . hem Fe
[1]1u13.a . . . * . . - - . . . . . . . . . . . . . . . hem Fe
[1]1x8v.a . . . * . . - - . . . . . . . . . . . . . . . hem Fe
[1]2ci0.a . . . . . . - - - - - - - . . . . . . . . . . hem Fe
[1]2cib.a . . . . . . - - - - - - - . . . . . . . . . . hem Fe
[1]2vku.a . . . * . . . . . . . . . . . * . . . . . . . hem Fe
[1]2w09.a . . . . . . - - - - - - . . . . . . . . . . . hem Fe
[1]2w0a.a . . . . . . . - - - - - - . . . . . . . . . . hem Fe
[1]2w0b.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
1e9x.a:pim
1ea1.a:tpf
1u13.a is apo
1x8v.a:esl
2ci0.a:1cm
2cib.a:cm6
2vku.a:dbe
2w09.a:cm9
2w0a.a:cii
2w0b.a:cmw
[1] 1e9x.a
0
0.9 - 0.2 0.6 0.8 0.1 1.6 1.0 0.2
[1] 1ea1.a 0
0
- 1.4 0.7 1.8 0.4 2.7 1.2 2.1
[1] 1u13.a 0.1 1.1
-
0 0 0.9 0 1.0 0.4 0.1
[1] 1x8v.a 0.1 1.3 -
0
0.2 0.8 0 1.3 0.6 0.5
[1] 2ci0.a 0.1 1.1 - 0
0
0 0 0.9 0.5 0.1
[1] 2cib.a 0.1 1.0 - 0 0
0
0 0.8 0.3 0.1
[1] 2vku.a 0.6 1.5 - 0 0.3 0.3
0
1.4 0.6 1.3
[1] 2w09.a 0.1 1.0 - 0 0 0.9 0
0
0 0.1
[1] 2w0a.a 0.1 1.0 - 0 0.1 0.7 0 0.2
0
0.1
[1] 2w0b.a 0 0.7 - 0.3 1.0 1.3 0.3 2.1 1.5
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
1e9x.a
1ea1.a
1u13.a
1x8v.a
2ci0.a
2cib.a
2vku.a
2w09.a
2w0a.a
2w0b.a
[1] 1e9x.a
0
.14 .07 .07 .09 .09 .13 .12 .10 .05
[1] 1ea1.a .14
0
.19 .17 .23 .22 .22 .23 .22 .15
[1] 1u13.a .07 .19
0
.04 .06 .05 .10 .05 .05 .11
[1] 1x8v.a .07 .17 .04
0
.10 .09 .10 .09 .09 .11
[1] 2ci0.a .09 .23 .06 .10
0
.01 .07 .08 .06 .10
[1] 2cib.a .09 .22 .05 .09 .01
0
.07 .07 .05 .11
[1] 2vku.a .13 .22 .10 .10 .07 .07
0
.13 .12 .15
[1] 2w09.a .12 .23 .05 .09 .08 .07 .13
0
.02 .16
[1] 2w0a.a .10 .22 .05 .09 .06 .05 .12 .02
0
.14
[1] 2w0b.a .05 .15 .11 .11 .10 .11 .15 .16 .14
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.0 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
1e9x.a
1ea1.a
1u13.a
1x8v.a
2ci0.a
2cib.a
2vku.a
2w09.a
2w0a.a
2w0b.a
[1] 1e9x.a
0
1.9 0.5 0.9 0.7 0.7 2.9 0.9 2.9 0.5
[1] 1ea1.a 1.9
0
1.9 1.8 1.0 1.0 3.2 1.2 3.0 1.9
[1] 1u13.a 0.5 1.9
0
0.8 0.3 0.4 1.9 0.7 0.6 0.7
[1] 1x8v.a 0.9 1.8 0.8
0
0.4 0.5 1.8 0.8 0.7 1.0
[1] 2ci0.a 0.7 1.0 0.3 0.4
0
0.1 0.5 0.8 0.7 0.9
[1] 2cib.a 0.7 1.0 0.4 0.5 0.1
0
0.4 0.8 0.7 0.9
[1] 2vku.a 2.9 3.2 1.9 1.8 0.5 0.4
0
1.3 1.1 3.1
[1] 2w09.a 0.9 1.2 0.7 0.8 0.8 0.8 1.3
0
0.3 1.0
[1] 2w0a.a 2.9 3.0 0.6 0.7 0.7 0.7 1.1 0.3
0
3.0
[1] 2w0b.a 0.5 1.9 0.7 1.0 0.9 0.9 3.1 1.0 3.0
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.8 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
1e9x.a
1ea1.a
1u13.a
1x8v.a
2ci0.a
2cib.a
2vku.a
2w09.a
2w0a.a
2w0b.a
[1] 1e9x.a
0
2.1 0.7 1.1 0.8 0.8 3.8 1.1 4.2 0.7
[1] 1ea1.a 2.1
0
2.2 2.2 1.1 1.1 3.7 1.4 4.2 2.9
[1] 1u13.a 0.7 2.2
0
1.0 0.5 0.5 2.7 0.9 0.7 0.9
[1] 1x8v.a 1.1 2.2 1.0
0
0.5 0.6 2.7 1.0 0.8 1.8
[1] 2ci0.a 0.8 1.1 0.5 0.5
0
0.2 0.5 0.9 0.8 1.0
[1] 2cib.a 0.8 1.1 0.5 0.6 0.2
0
0.5 0.9 0.8 1.0
[1] 2vku.a 3.8 3.7 2.7 2.7 0.5 0.5
0
1.4 1.8 4.1
[1] 2w09.a 1.1 1.4 0.9 1.0 0.9 0.9 1.4
0
0.5 1.3
[1] 2w0a.a 4.2 4.2 0.7 0.8 0.8 0.8 1.8 0.5
0
4.3
[1] 2w0b.a 0.7 2.9 0.9 1.8 1.0 1.0 4.1 1.3 4.3
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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