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CP51_TRYCC_26_481

Sterol 14-alpha demethylase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP51_TRYCC):42:50, 70, 72, 77, 102, 103, 105, 106, 110, 115, 116, 123, 126, 127, 130, 208, 210:215, 217, 284, 287, 290, 291, 295, 356:358, 360, 381, 422, 423, 457:46142:50, 70, 72, 77, 102, 103, 105, 106, 110, 115, 116, 123, 126, 127, 130, 208, 210:215, 217, 284, 287, 290, 291, 295, 356:358, 360, 381, 422, 423, 457:461
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

2wuz, 2wx2, 3k1o, 3khm, 3ksw, 3zg2, 3zg3, 4bmm, 4by0, 4c0c, 4c27, 4c28, 4ck8, 4ck9, 4cka, 4coh, 4h6o, 4uqh, 4uvr, 5ajr (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
I
4
5
F
4
8
G
4
9
I
7
2
V
7
7
Y
1
0
3
I
1
0
5
M
1
0
6
F
1
1
0
A
1
1
5
Y
1
1
6
M
1
2
3
Q
1
2
6
L
1
2
7
L
1
3
0
P
2
1
0
A
2
1
1
V
2
1
3
F
2
1
4
M
2
8
4
A
2
8
7
F
2
9
0
A
2
9
1
T
2
9
5
L
3
5
6
L
3
5
7
M
3
5
8
M
3
6
0
A
3
8
1
H
4
5
8
M
4
6
0
V
4
6
1
[1]3k1o.a poz51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3ksw.a vnf29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3zg2.a udo32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3zg3.a udd33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4bmm.a tu138 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4by0.a 5ps37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4c0c.a wvh44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4c27.a 26n46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4c28.a tw543 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ck8.b lfd39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ck9.a lft27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4cka.a lfs27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4coh.a t9h44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4h6o.a nee22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4uqh.a 25s44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4uvr.a j5y44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ajr.a vt137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[2]2wx2.a tpf22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 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
L
4
2
G
4
3
H
4
4
I
4
5
V
4
6
Q
4
7
F
4
8
G
4
9
K
5
0
I
7
0
I
7
2
V
7
7
V
1
0
2
Y
1
0
3
I
1
0
5
M
1
0
6
F
1
1
0
A
1
1
5
Y
1
1
6
M
1
2
3
Q
1
2
6
L
1
2
7
L
1
3
0
L
2
0
8
P
2
1
0
A
2
1
1
A
2
1
2
V
2
1
3
F
2
1
4
M
2
1
5
W
2
1
7
M
2
8
4
A
2
8
7
F
2
9
0
A
2
9
1
T
2
9
5
L
3
5
6
L
3
5
7
M
3
5
8
M
3
6
0
A
3
8
1
C
4
2
2
I
4
2
3
Y
4
5
7
H
4
5
8
T
4
5
9
M
4
6
0
V
4
6
1
[1]3k1o.a . . . . . . . . . . . . . . . . . * . . . * . . . . . . * . - . . . . . . . . . . . . . . . . . hem Fe
[1]3ksw.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - . . . . . . * . . . . . . . . . . hem Fe
[1]3zg2.a . . . * . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . * . hem Fe
[1]3zg3.a . . . * . . . . . . . . . . . . . . . . . * . . . . . . * . . . . . . . . . * . . . . . . . . . hem Fe
[1]4bmm.a . . . . . . . . . . . . . . . . . . . . . * . . . . . . * . . . . . . . . . . . . . . . . . . . hem Fe
[1]4by0.a . . . . . . . . . . . . . . . . . . . . . * . . . . . * . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4c0c.a . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . hem Fe
[1]4c27.a . . . . . . . . . . . . . . . . . . . . . * . . . . . . * . . . . . . . . . . . . . . . . . . . hem Fe
[1]4c28.a . . . . . . . . . . . . . . . . . . . . . * . . . . . . * . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ck8.b . . . . . . * . . . . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ck9.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . - . . . . . . . . * . . . . . . * . hem Fe
[1]4cka.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . - . . . . . . . . . . . . . . . * . hem Fe
[1]4coh.a . . . * . . . . . . . . . * . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4h6o.a . . . * . . * . . . . . . * . . . . . . . . . . . . . . * . - . . . . . . . . * . . . . . . * . hem Fe
[1]4uqh.a . . . * . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4uvr.a . . . * . . . . . . . . . * . . . . . . . . . . . . . . * . . * . . . . . . . . . . . . . . . . hem Fe
[1]5ajr.a . . . . . . * . . . . . . . . . . . . . . . . . . . . . * . . * . . . . . . . . . . . . . . . . hem Fe
[2]2wx2.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
3k1o.a:poz
3ksw.a:vnf
3zg2.a:udo
3zg3.a:udd
4bmm.a:tu1
4by0.a:5ps
4c0c.a:wvh
4c27.a:26n
4c28.a:tw5
4ck8.b:lfd
4ck9.a:lft
4cka.a:lfs
4coh.a:t9h
4h6o.a:nee
4uqh.a:25s
4uvr.a:j5y
5ajr.a:vt1
2wx2.a:tpf
[1] 3k1o.a
0.1
1.1 0.2 0.2 0.9 1.6 1.9 2.0 2.4 1.4 1.7 0.9 3.4 1.5 2.1 2.5 0.4 0
[1] 3ksw.a 0.6
0.1
0.3 0.2 0.2 2.0 1.1 1.7 1.1 0.5 0.4 0.5 1.0 0.2 1.6 1.8 1.0 0
[1] 3zg2.a 0.1 0.5
0.1
0 1.2 2.3 2.1 1.9 1.8 2.1 0.9 0.5 3.0 0.4 2.5 2.8 0.1 0
[1] 3zg3.a 0.2 0.4 0.4
0
0.7 1.4 1.1 1.9 1.6 1.3 1.4 0.9 3.0 0.5 1.4 1.8 0 0
[1] 4bmm.a 0.5 1.0 0.1 0.6
0
0.1 1.1 0.3 0.6 0.3 1.1 0.9 3.0 1.3 1.1 1.1 0.2 0
[1] 4by0.a 0.4 0.8 0.2 0.6 0.4
0
0.5 0.4 0.8 0.3 1.3 0.5 2.2 1.2 0.6 0.5 0.2 0
[1] 4c0c.a 1.3 0.5 0.5 0.9 0 0.2
0
4.4 3.4 3.0 1.9 1.7 1.0 1.4 0 0.1 0.8 0.1
[1] 4c27.a 1.0 0.6 0.7 0.9 0.5 0.5 1.3
0
0 0.4 1.8 0.9 3.0 1.4 1.3 1.3 0.6 0
[1] 4c28.a 1.2 0.9 1.1 1.3 0.5 0.3 1.0 0
0
0.3 1.8 1.0 2.4 1.3 1.1 1.2 0.7 0.2
[1] 4ck8.b 1.1 0.2 0.2 1.2 0.8 0.9 2.0 1.1 0.6
0.3
1.4 1.4 2.9 0.8 2.3 2.2 0.4 0.1
[1] 4ck9.a 0.5 0.7 0.1 0.7 0.6 1.6 2.2 1.4 2.0 1.2
0.4
0.5 3.2 0.4 2.4 2.6 0.2 0.1
[1] 4cka.a 0.5 1.0 0.1 0.5 0.8 1.3 1.9 1.4 1.4 1.6 0.2
0.2
2.8 0.3 2.2 2.0 0.1 0.1
[1] 4coh.a 1.1 1.5 0.3 1.1 0.1 0.4 0.2 1.3 1.0 0.7 2.4 1.9
0.1
2.1 0.4 0.9 0.5 0
[1] 4h6o.a 1.2 0.6 0.3 0.9 0.7 1.6 1.7 2.2 2.1 1.2 0.7 0.8 2.4
0
2.9 2.3 0.6 0.2
[1] 4uqh.a 1.0 0.6 0.1 0.8 0 0.2 0 3.5 3.4 2.5 1.1 1.3 0.8 0.9
0
0.2 0.6 0
[1] 4uvr.a 1.0 1.1 0.7 1.7 0.1 0.1 0 4.0 3.3 3.0 2.0 1.8 1.3 1.0 0.1
0
0.7 0.3
[1] 5ajr.a 0.1 0.7 0.1 0.1 1.1 1.2 2.0 1.2 1.3 0.8 1.4 0.8 3.0 0.7 2.6 2.1
0
0
[2] 2wx2.a 6.7 1.4 0.4 0.7 1.4 2.2 1.6 4.1 3.9 5.0 1.8 1.7 2.7 1.5 2.0 1.9 0.9
0
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

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

pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
3k1o.a
3ksw.a
3zg2.a
3zg3.a
4bmm.a
4by0.a
4c0c.a
4c27.a
4c28.a
4ck8.b
4ck9.a
4cka.a
4coh.a
4h6o.a
4uqh.a
4uvr.a
5ajr.a
2wx2.a
[1] 3k1o.a
0
.17 .10 .10 .11 .18 .22 .11 .12 .13 .14 .14 .18 .16 .20 .21 .08 .25
[1] 3ksw.a .17
0
.15 .15 .16 .17 .21 .17 .16 .14 .13 .13 .14 .17 .19 .24 .14 .31
[1] 3zg2.a .10 .15
0
.06 .14 .15 .19 .14 .14 .11 .09 .08 .16 .11 .17 .20 .09 .23
[1] 3zg3.a .10 .15 .06
0
.10 .14 .18 .14 .14 .12 .11 .11 .13 .13 .16 .19 .09 .24
[1] 4bmm.a .11 .16 .14 .10
0
.14 .20 .06 .07 .11 .15 .13 .13 .18 .17 .21 .11 .23
[1] 4by0.a .18 .17 .15 .14 .14
0
.20 .16 .16 .16 .17 .16 .13 .20 .16 .21 .17 .31
[1] 4c0c.a .22 .21 .19 .18 .20 .20
0
.20 .18 .16 .19 .20 .16 .17 .05 .04 .19 .34
[1] 4c27.a .11 .17 .14 .14 .06 .16 .20
0
.03 .09 .14 .14 .15 .16 .17 .20 .13 .26
[1] 4c28.a .12 .16 .14 .14 .07 .16 .18 .03
0
.06 .13 .14 .13 .14 .16 .17 .11 .26
[1] 4ck8.b .13 .14 .11 .12 .11 .16 .16 .09 .06
0
.09 .12 .13 .10 .15 .16 .08 .26
[1] 4ck9.a .14 .13 .09 .11 .15 .17 .19 .14 .13 .09
0
.04 .17 .08 .18 .21 .13 .28
[1] 4cka.a .14 .13 .08 .11 .13 .16 .20 .14 .14 .12 .04
0
.18 .10 .19 .22 .13 .25
[1] 4coh.a .18 .14 .16 .13 .13 .13 .16 .15 .13 .13 .17 .18
0
.17 .14 .19 .17 .28
[1] 4h6o.a .16 .17 .11 .13 .18 .20 .17 .16 .14 .10 .08 .10 .17
0
.17 .18 .13 .29
[1] 4uqh.a .20 .19 .17 .16 .17 .16 .05 .17 .16 .15 .18 .19 .14 .17
0
.06 .18 .31
[1] 4uvr.a .21 .24 .20 .19 .21 .21 .04 .20 .17 .16 .21 .22 .19 .18 .06
0
.20 .34
[1] 5ajr.a .08 .14 .09 .09 .11 .17 .19 .13 .11 .08 .13 .13 .17 .13 .18 .20
0
.25
[2] 2wx2.a .25 .31 .23 .24 .23 .31 .34 .26 .26 .26 .28 .25 .28 .29 .31 .34 .25
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.9 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
3k1o.a
3ksw.a
3zg2.a
3zg3.a
4bmm.a
4by0.a
4c0c.a
4c27.a
4c28.a
4ck8.b
4ck9.a
4cka.a
4coh.a
4h6o.a
4uqh.a
4uvr.a
5ajr.a
2wx2.a
[1] 3k1o.a
0
2.0 0.8 0.9 0.9 1.5 1.5 0.9 0.9 0.8 1.0 1.0 1.2 1.1 1.5 1.5 0.8 3.2
[1] 3ksw.a 2.0
0
1.8 1.7 2.0 2.6 2.6 2.0 2.0 2.0 1.7 1.7 2.0 1.7 2.5 2.6 2.0 3.5
[1] 3zg2.a 0.8 1.8
0
0.6 0.9 1.8 1.5 1.1 1.1 0.7 0.8 0.8 1.3 0.6 1.5 1.5 0.7 3.4
[1] 3zg3.a 0.9 1.7 0.6
0
0.9 1.7 1.6 1.2 1.1 0.8 0.8 0.8 1.4 0.8 1.5 1.6 0.8 3.4
[1] 4bmm.a 0.9 2.0 0.9 0.9
0
1.4 1.6 0.8 0.7 0.7 1.1 1.1 1.2 1.2 1.5 1.6 0.7 3.5
[1] 4by0.a 1.5 2.6 1.8 1.7 1.4
0
1.8 1.7 1.7 1.6 1.7 1.7 2.2 1.9 1.7 1.7 1.6 3.7
[1] 4c0c.a 1.5 2.6 1.5 1.6 1.6 1.8
0
1.8 1.8 1.5 1.6 1.6 1.8 1.6 0.3 0.4 1.6 3.3
[1] 4c27.a 0.9 2.0 1.1 1.2 0.8 1.7 1.8
0
0.2 0.9 1.1 1.1 1.2 1.2 1.8 1.8 0.9 3.6
[1] 4c28.a 0.9 2.0 1.1 1.1 0.7 1.7 1.8 0.2
0
0.8 1.0 1.1 1.1 1.2 1.7 1.7 0.9 3.6
[1] 4ck8.b 0.8 2.0 0.7 0.8 0.7 1.6 1.5 0.9 0.8
0
0.8 0.9 1.2 1.0 1.5 1.5 0.6 3.5
[1] 4ck9.a 1.0 1.7 0.8 0.8 1.1 1.7 1.6 1.1 1.0 0.8
0
0.4 1.2 0.8 1.6 1.6 0.9 3.3
[1] 4cka.a 1.0 1.7 0.8 0.8 1.1 1.7 1.6 1.1 1.1 0.9 0.4
0
1.2 0.8 1.6 1.6 0.9 3.2
[1] 4coh.a 1.2 2.0 1.3 1.4 1.2 2.2 1.8 1.2 1.1 1.2 1.2 1.2
0
1.1 1.7 1.8 1.3 3.6
[1] 4h6o.a 1.1 1.7 0.6 0.8 1.2 1.9 1.6 1.2 1.2 1.0 0.8 0.8 1.1
0
1.6 1.7 1.0 3.2
[1] 4uqh.a 1.5 2.5 1.5 1.5 1.5 1.7 0.3 1.8 1.7 1.5 1.6 1.6 1.7 1.6
0
0.3 1.6 3.3
[1] 4uvr.a 1.5 2.6 1.5 1.6 1.6 1.7 0.4 1.8 1.7 1.5 1.6 1.6 1.8 1.7 0.3
0
1.6 3.3
[1] 5ajr.a 0.8 2.0 0.7 0.8 0.7 1.6 1.6 0.9 0.9 0.6 0.9 0.9 1.3 1.0 1.6 1.6
0
3.6
[2] 2wx2.a 3.2 3.5 3.4 3.4 3.5 3.7 3.3 3.6 3.6 3.5 3.3 3.2 3.6 3.2 3.3 3.3 3.6
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.5 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
3k1o.a
3ksw.a
3zg2.a
3zg3.a
4bmm.a
4by0.a
4c0c.a
4c27.a
4c28.a
4ck8.b
4ck9.a
4cka.a
4coh.a
4h6o.a
4uqh.a
4uvr.a
5ajr.a
2wx2.a
[1] 3k1o.a
0
2.4 1.3 1.4 1.4 1.9 1.8 1.4 1.4 1.2 1.4 1.3 1.6 1.5 1.8 1.8 1.1 4.1
[1] 3ksw.a 2.4
0
2.1 2.2 2.4 2.6 2.8 2.5 2.5 2.4 2.2 2.2 2.4 2.2 2.7 2.8 2.3 4.5
[1] 3zg2.a 1.3 2.1
0
0.9 1.8 2.5 2.0 2.1 2.1 1.4 1.2 1.1 2.2 0.9 2.0 2.0 1.4 4.8
[1] 3zg3.a 1.4 2.2 0.9
0
1.9 2.5 2.2 2.3 2.3 1.7 1.4 1.3 2.4 1.3 2.1 2.2 1.6 4.7
[1] 4bmm.a 1.4 2.4 1.8 1.9
0
2.0 1.9 1.0 1.0 1.1 1.5 1.5 1.5 1.5 1.8 1.8 1.2 4.6
[1] 4by0.a 1.9 2.6 2.5 2.5 2.0
0
2.1 2.2 2.2 2.2 1.9 1.9 2.6 2.0 2.0 2.0 2.0 4.0
[1] 4c0c.a 1.8 2.8 2.0 2.2 1.9 2.1
0
2.1 2.0 1.7 1.9 1.9 2.0 1.9 0.4 0.5 1.9 4.5
[1] 4c27.a 1.4 2.5 2.1 2.3 1.0 2.2 2.1
0
0.3 1.3 1.5 1.5 1.4 1.6 2.1 2.0 1.5 4.8
[1] 4c28.a 1.4 2.5 2.1 2.3 1.0 2.2 2.0 0.3
0
1.3 1.5 1.5 1.3 1.6 2.0 2.0 1.5 4.7
[1] 4ck8.b 1.2 2.4 1.4 1.7 1.1 2.2 1.7 1.3 1.3
0
1.1 1.1 1.5 1.2 1.7 1.7 0.9 4.7
[1] 4ck9.a 1.4 2.2 1.2 1.4 1.5 1.9 1.9 1.5 1.5 1.1
0
0.5 1.7 1.2 1.9 1.9 1.2 4.2
[1] 4cka.a 1.3 2.2 1.1 1.3 1.5 1.9 1.9 1.5 1.5 1.1 0.5
0
1.6 1.1 1.9 1.9 1.1 4.2
[1] 4coh.a 1.6 2.4 2.2 2.4 1.5 2.6 2.0 1.4 1.3 1.5 1.7 1.6
0
1.5 2.0 2.0 1.8 4.8
[1] 4h6o.a 1.5 2.2 0.9 1.3 1.5 2.0 1.9 1.6 1.6 1.2 1.2 1.1 1.5
0
1.9 1.9 1.3 4.2
[1] 4uqh.a 1.8 2.7 2.0 2.1 1.8 2.0 0.4 2.1 2.0 1.7 1.9 1.9 2.0 1.9
0
0.5 1.9 4.4
[1] 4uvr.a 1.8 2.8 2.0 2.2 1.8 2.0 0.5 2.0 2.0 1.7 1.9 1.9 2.0 1.9 0.5
0
1.9 4.5
[1] 5ajr.a 1.1 2.3 1.4 1.6 1.2 2.0 1.9 1.5 1.5 0.9 1.2 1.1 1.8 1.3 1.9 1.9
0
4.6
[2] 2wx2.a 4.1 4.5 4.8 4.7 4.6 4.0 4.5 4.8 4.7 4.7 4.2 4.2 4.8 4.2 4.4 4.5 4.6
0
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