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C1582_STRCO_1_404

Biflaviolin synthase CYP158A2 [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer
A1 (C1582_STRCO):83, 86:88, 179, 238, 241, 242, 245, 288, 292, 293, 393, 39483, 86:88, 179, 238, 241, 242, 245, 288, 292, 293, 393, 394
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

1s1f, 1se6, 1t93, 2d09, 2d0e, 3tzo, 5de9 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
F
8
6
I
8
7
P
8
8
L
1
7
9
L
2
3
8
I
2
4
1
G
2
4
2
A
2
4
5
R
2
8
8
G
2
9
2
L
2
9
3
L
3
9
3
I
3
9
4
[1]1s1f.a mla,pim18 . . . . . . . . . . . . . hem Fe
[1]1se6.a none . . . - . . . . . . . . . hem Fe
[1]1t93.a flv15 . . . . . . . . . . . . . hem Fe
[1]2d0e.a nq13 . . . . . . . . . . . . . hem Fe
[1]3tzo.b none . K . . . . . . . . . . . hem Fe
[1]5de9.b none . R . . . . . . . . . . . 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
8
3
F
8
6
I
8
7
P
8
8
L
1
7
9
L
2
3
8
I
2
4
1
G
2
4
2
A
2
4
5
R
2
8
8
G
2
9
2
L
2
9
3
L
3
9
3
I
3
9
4
[1]1s1f.a . . . . . . . . . . . . . . hem Fe
[1]1se6.a . . . . - . . . . . . . . . hem Fe
[1]1t93.a . . . . . . . . . . . . . . hem Fe
[1]2d0e.a . . . . . . . . . . . . . . hem Fe
[1]3tzo.b . . K . . . . . . . . . . . hem Fe
[1]5de9.b . . R . . . . . . . . . . . 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
1s1f.a:mla,pim
1se6.a is apo
1t93.a:flv
2d0e.a:nq
3tzo.b is apo
5de9.b is apo
[1] 1s1f.a
0
- 0.4 0 - -
[1] 1se6.a 0
-
0 0.1 - -
[1] 1t93.a 1.5 -
0
0.5 - -
[1] 2d0e.a 0.2 - 0.1
0.1
- -
[1] 3tzo.b 0 - 0.1 0
-
-
[1] 5de9.b 0 - 0 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
1s1f.a
1se6.a
1t93.a
2d0e.a
3tzo.b
5de9.b
[1] 1s1f.a
0
.04 .14 .05 .04 .03
[1] 1se6.a .04
0
.11 .01 0 .01
[1] 1t93.a .14 .11
0
.10 .11 .11
[1] 2d0e.a .05 .01 .10
0
.01 .02
[1] 3tzo.b .04 0 .11 .01
0
.01
[1] 5de9.b .03 .01 .11 .02 .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 2.1 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
1s1f.a
1se6.a
1t93.a
2d0e.a
3tzo.b
5de9.b
[1] 1s1f.a
0
1.9 1.2 0.8 2.5 2.6
[1] 1se6.a 1.9
0
2.1 1.7 0.9 1.3
[1] 1t93.a 1.2 2.1
0
0.8 2.8 2.9
[1] 2d0e.a 0.8 1.7 0.8
0
2.4 2.5
[1] 3tzo.b 2.5 0.9 2.8 2.4
0
0.8
[1] 5de9.b 2.6 1.3 2.9 2.5 0.8
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
1s1f.a
1se6.a
1t93.a
2d0e.a
3tzo.b
5de9.b
[1] 1s1f.a
0
2.6 1.5 1.1 2.5 3.0
[1] 1se6.a 2.6
0
2.6 2.3 1.3 1.9
[1] 1t93.a 1.5 2.6
0
1.0 2.9 3.2
[1] 2d0e.a 1.1 2.3 1.0
0
2.5 2.9
[1] 3tzo.b 2.5 1.3 2.9 2.5
0
1.3
[1] 5de9.b 3.0 1.9 3.2 2.9 1.3
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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