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CP142_MYCS2_1_401

Steroid C26-monooxygenase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (CP142_MYCS2):68, 69, 72, 73, 75, 77, 162, 163, 165:167, 169, 178, 179, 182, 225, 228, 229, 232, 233, 237, 283, 382, 38368, 69, 72, 73, 75, 77, 162, 163, 165:167, 169, 178, 179, 182, 225, 228, 229, 232, 233, 237, 283, 382, 383
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

2yoo, 3zby, 4tri, 4uax (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
I
6
8
R
6
9
Q
7
2
M
7
5
Y
7
7
L
1
6
2
L
1
6
6
L
1
7
8
M
1
7
9
F
1
8
2
F
2
2
5
L
2
2
8
L
2
2
9
I
2
3
2
G
2
3
3
T
2
3
7
M
2
8
3
F
3
8
2
V
3
8
3
[1]2yoo.b k2b28 . . . . . . . . . . . . . . . . . . . hem Fe
[1]4tri.a c3s32 . . . . . . . . . . . . . . . . . . . hem Fe
[2]4uax.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
I
6
8
R
6
9
Q
7
2
P
7
3
M
7
5
Y
7
7
L
1
6
2
V
1
6
3
G
1
6
5
L
1
6
6
S
1
6
7
H
1
6
9
L
1
7
8
M
1
7
9
F
1
8
2
F
2
2
5
L
2
2
8
L
2
2
9
I
2
3
2
G
2
3
3
T
2
3
7
M
2
8
3
F
3
8
2
V
3
8
3
[1]2yoo.b . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4tri.a . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[2]4uax.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
2yoo.b:k2b
4tri.a:c3s
4uax.a is apo
[1] 2yoo.b
0
0.1 -
[1] 4tri.a 0
0
-
[2] 4uax.a 7.1 8.5
-
[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
2yoo.b
4tri.a
4uax.a
[1] 2yoo.b
0
0 .38
[1] 4tri.a 0
0
.37
[2] 4uax.a .38 .37
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 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
2yoo.b
4tri.a
4uax.a
[1] 2yoo.b
0
0.2 5.2
[1] 4tri.a 0.2
0
5.1
[2] 4uax.a 5.2 5.1
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

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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
2yoo.b
4tri.a
4uax.a
[1] 2yoo.b
0
0.4 5.6
[1] 4tri.a 0.4
0
5.5
[2] 4uax.a 5.6 5.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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