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CP17A_HUMAN_22_508_catalytic

Steroid 17-alpha-hydroxylase/17,20 lyase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP17A_HUMAN):105, 113, 114, 201, 202, 205, 206, 209, 214, 239, 294, 297, 298, 301, 302, 305, 306, 366, 367, 371, 442, 482, 483105, 113, 114, 201, 202, 205, 206, 209, 214, 239, 294, 297, 298, 301, 302, 305, 306, 366, 367, 371, 442, 482, 483
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

3ruk, 3swz, 4nkv, 4nkw, 4nkx, 4nky, 4nkz, 5irq, 5irv

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
A
1
0
5
A
1
1
3
F
1
1
4
Y
2
0
1
N
2
0
2
I
2
0
5
I
2
0
6
L
2
0
9
L
2
1
4
R
2
3
9
G
2
9
7
D
2
9
8
G
3
0
1
A
3
0
2
E
3
0
5
T
3
0
6
V
3
6
6
A
3
6
7
I
3
7
1
C
4
4
2
V
4
8
2
V
4
8
3
[1]3ruk.a aer26 . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3swz.a tok29 . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkv.a aer26 L . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkw.a plo23 L . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkx.a str23 L . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nky.a 3qz24 L . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkz.a lzz24 L . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irq.a 6d723 . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irq.c 7d623 . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irv.a 6d828 . . . . . . . . . . . . . . . . . . . . . . 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
A
1
0
5
A
1
1
3
F
1
1
4
Y
2
0
1
N
2
0
2
I
2
0
5
I
2
0
6
L
2
0
9
L
2
1
4
R
2
3
9
T
2
9
4
G
2
9
7
D
2
9
8
G
3
0
1
A
3
0
2
E
3
0
5
T
3
0
6
V
3
6
6
A
3
6
7
I
3
7
1
C
4
4
2
V
4
8
2
V
4
8
3
[1]3ruk.a . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3swz.a . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkv.a L . . . . . . . . * . . . . . . . . . . . . . hem Fe
[1]4nkw.a L . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4nkx.a L . . . . . . . . * . . . . . . . . . . . . . hem Fe
[1]4nky.a L . . . . . . . . * . . . . . . . . . . . . . hem Fe
[1]4nkz.a L . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irq.a . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irq.c . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5irv.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
3ruk.a:aer
3swz.a:tok
4nkv.a:aer
4nkw.a:plo
4nkx.a:str
4nky.a:3qz
4nkz.a:lzz
5irq.a:6d7
5irq.c:7d6
5irv.a:6d8
[1] 3ruk.a
0
0.2 0 0 0 0 0 0.1 0.3 0.4
[1] 3swz.a 0
0.1
0 0 0 0 0 0.2 0.2 0.3
[1] 4nkv.a 0 0.2
0
0 0 0 0 0.1 0.6 1.2
[1] 4nkw.a 0.1 0.3 0.1
0
0 0 0 0.3 0.5 1.4
[1] 4nkx.a 0.1 0.2 0.1 0
0
0 0 0.2 0.7 1.4
[1] 4nky.a 0.2 0.3 0.2 0 0
0
0 0.5 0.7 1.1
[1] 4nkz.a 0.2 0.2 0.2 0 0 0
0
0.5 0.5 0.9
[1] 5irq.a 0 0 0 0 0 0 0
0
0.4 0.3
[1] 5irq.c 0.2 0.4 0.2 0.2 0.2 0.3 0.3 0.3
0
0.6
[1] 5irv.a 0.4 0.6 0.7 0.4 0.6 0.5 0.4 0.9 1.2
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
3ruk.a
3swz.a
4nkv.a
4nkw.a
4nkx.a
4nky.a
4nkz.a
5irq.a
5irq.c
5irv.a
[1] 3ruk.a
0
.03 .07 .09 .07 .08 .06 .03 .04 .07
[1] 3swz.a .03
0
.07 .07 .08 .09 .07 .05 .05 .07
[1] 4nkv.a .07 .07
0
.05 .01 .04 .04 .08 .10 .10
[1] 4nkw.a .09 .07 .05
0
.03 .04 .04 .10 .11 .09
[1] 4nkx.a .07 .08 .01 .03
0
.03 .04 .08 .11 .10
[1] 4nky.a .08 .09 .04 .04 .03
0
.02 .09 .10 .10
[1] 4nkz.a .06 .07 .04 .04 .04 .02
0
.07 .09 .08
[1] 5irq.a .03 .05 .08 .10 .08 .09 .07
0
.06 .07
[1] 5irq.c .04 .05 .10 .11 .11 .10 .09 .06
0
.08
[1] 5irv.a .07 .07 .10 .09 .10 .10 .08 .07 .08
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.6 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
3ruk.a
3swz.a
4nkv.a
4nkw.a
4nkx.a
4nky.a
4nkz.a
5irq.a
5irq.c
5irv.a
[1] 3ruk.a
0
0.2 0.3 0.3 0.3 0.3 0.3 0.2 0.5 0.6
[1] 3swz.a 0.2
0
0.2 0.3 0.3 0.3 0.3 0.2 0.6 0.6
[1] 4nkv.a 0.3 0.2
0
0.3 0.2 0.2 0.3 0.2 0.6 0.5
[1] 4nkw.a 0.3 0.3 0.3
0
0.2 0.2 0.3 0.3 0.6 0.6
[1] 4nkx.a 0.3 0.3 0.2 0.2
0
0.2 0.2 0.3 0.6 0.6
[1] 4nky.a 0.3 0.3 0.2 0.2 0.2
0
0.2 0.2 0.6 0.5
[1] 4nkz.a 0.3 0.3 0.3 0.3 0.2 0.2
0
0.3 0.6 0.5
[1] 5irq.a 0.2 0.2 0.2 0.3 0.3 0.2 0.3
0
0.6 0.5
[1] 5irq.c 0.5 0.6 0.6 0.6 0.6 0.6 0.6 0.6
0
0.7
[1] 5irv.a 0.6 0.6 0.5 0.6 0.6 0.5 0.5 0.5 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
3ruk.a
3swz.a
4nkv.a
4nkw.a
4nkx.a
4nky.a
4nkz.a
5irq.a
5irq.c
5irv.a
[1] 3ruk.a
0
0.3 0.5 0.6 0.6 0.6 0.6 0.6 0.8 0.7
[1] 3swz.a 0.3
0
0.5 0.5 0.6 0.6 0.5 0.6 0.8 0.7
[1] 4nkv.a 0.5 0.5
0
0.5 0.4 0.4 0.4 0.6 0.8 0.7
[1] 4nkw.a 0.6 0.5 0.5
0
0.5 0.5 0.5 0.8 0.9 0.8
[1] 4nkx.a 0.6 0.6 0.4 0.5
0
0.2 0.4 0.7 0.8 0.7
[1] 4nky.a 0.6 0.6 0.4 0.5 0.2
0
0.3 0.7 0.8 0.7
[1] 4nkz.a 0.6 0.5 0.4 0.5 0.4 0.3
0
0.6 0.8 0.6
[1] 5irq.a 0.6 0.6 0.6 0.8 0.7 0.7 0.6
0
0.8 0.7
[1] 5irq.c 0.8 0.8 0.8 0.9 0.8 0.8 0.8 0.8
0
0.8
[1] 5irv.a 0.7 0.7 0.7 0.8 0.7 0.7 0.6 0.7 0.8
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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