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Fluorine in PDB 8hoq: Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr

Enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr

All present enzymatic activity of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr, PDB code: 8hoq was solved by Y.Jiang, S.Dong, Y.Feng, Z.Cong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.72 / 1.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.639, 147.949, 64.725, 90, 100.16, 90
R / Rfree (%) 17.8 / 20

Other elements in 8hoq:

The structure of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr (pdb code 8hoq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr, PDB code: 8hoq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 1 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2

b:38.0
occ:1.00
 F19 C:55I2 0.0 38.0 1.0
C13 C:55I2 1.3 37.5 1.0
F21 C:55I2 2.0 39.0 1.0
F20 C:55I2 2.1 37.7 1.0
CZ C:55I2 2.3 31.5 1.0
CE2 C:55I2 2.9 31.6 1.0
CB A:LEU188 3.1 41.3 1.0
CE1 C:55I2 3.5 29.9 1.0
CG A:GLN189 3.7 40.9 1.0
CB A:LEU20 3.7 31.2 1.0
CD1 A:LEU188 3.8 37.5 1.0
C A:LEU188 3.9 42.3 1.0
CD1 A:LEU20 4.0 35.5 1.0
CG A:LEU188 4.1 39.2 1.0
O A:LEU188 4.1 42.8 1.0
CA A:LEU188 4.2 43.4 1.0
CD2 C:55I2 4.2 30.6 1.0
N A:GLN189 4.2 45.5 1.0
O A:LEU20 4.3 31.8 1.0
CG A:LEU20 4.3 30.5 1.0
CD2 C:TYR3 4.5 34.8 1.0
CB C:TYR3 4.5 31.8 1.0
CA A:GLN189 4.6 49.5 1.0
CD1 C:55I2 4.6 32.4 1.0
CD A:GLN189 4.6 42.5 1.0
CD2 A:LEU20 4.7 30.6 1.0
CB A:GLN189 4.8 45.5 1.0
CA A:LEU20 4.8 28.5 1.0
NE2 A:GLN189 4.8 35.9 1.0
CD2 A:LEU188 4.8 35.0 1.0
CG C:TYR3 4.9 33.0 1.0
O A:MET185 4.9 41.7 1.0
C A:LEU20 4.9 33.5 1.0
CG C:55I2 4.9 31.2 1.0

Fluorine binding site 2 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 2 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2

b:37.7
occ:1.00
 F20 C:55I2 0.0 37.7 1.0
C13 C:55I2 1.3 37.5 1.0
F21 C:55I2 2.1 39.0 1.0
F19 C:55I2 2.1 38.0 1.0
CZ C:55I2 2.4 31.5 1.0
CE1 C:55I2 2.7 29.9 1.0
CG A:GLN189 3.3 40.9 1.0
CB A:LEU188 3.5 41.3 1.0
CD1 A:LEU188 3.5 37.5 1.0
CE2 C:55I2 3.6 31.6 1.0
O A:MET185 3.6 41.7 1.0
CD A:GLN189 3.7 42.5 1.0
CG A:MET185 3.7 47.0 1.0
CE A:MET185 3.7 40.5 1.0
NE2 A:GLN189 3.9 35.9 1.0
CD1 C:55I2 4.1 32.4 1.0
CG A:LEU188 4.1 39.2 1.0
OE1 A:GLN189 4.3 44.9 1.0
CG A:PRO25 4.3 31.1 1.0
C A:MET185 4.5 42.3 1.0
SD A:MET185 4.5 59.9 1.0
N A:GLN189 4.6 45.5 1.0
CA A:LEU188 4.7 43.4 1.0
CB A:GLN189 4.7 45.5 1.0
C A:LEU188 4.7 42.3 1.0
CD2 C:55I2 4.7 30.6 1.0
O A:LEU20 4.7 31.8 1.0
CA A:MET185 4.8 43.1 1.0
CB A:MET185 4.9 44.3 1.0
CB A:PRO25 4.9 28.4 1.0
CG C:55I2 4.9 31.2 1.0

Fluorine binding site 3 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 3 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2

b:39.0
occ:1.00
 F21 C:55I2 0.0 39.0 1.0
C13 C:55I2 1.3 37.5 1.0
F19 C:55I2 2.0 38.0 1.0
F20 C:55I2 2.1 37.7 1.0
CZ C:55I2 2.3 31.5 1.0
O A:LEU20 3.0 31.8 1.0
CE2 C:55I2 3.0 31.6 1.0
CG A:GLN189 3.3 40.9 1.0
NE2 A:GLN189 3.3 35.9 1.0
CE1 C:55I2 3.3 29.9 1.0
CB A:PRO25 3.4 28.4 1.0
CG A:PRO25 3.4 31.1 1.0
CD A:GLN189 3.6 42.5 1.0
CB A:LEU20 3.6 31.2 1.0
C A:LEU20 3.9 33.5 1.0
CA A:LEU20 4.1 28.5 1.0
CD2 C:55I2 4.3 30.6 1.0
CD A:PRO25 4.5 30.9 1.0
CD1 C:55I2 4.5 32.4 1.0
CD2 A:LEU20 4.5 30.6 1.0
CG A:LEU20 4.5 30.5 1.0
CE A:MET185 4.6 40.5 1.0
CB A:GLN189 4.6 45.5 1.0
O A:THR22 4.6 34.9 1.0
OE1 A:GLN189 4.7 44.9 1.0
CB A:LEU188 4.8 41.3 1.0
CD1 A:LEU20 4.8 35.5 1.0
CA A:PRO25 4.9 28.3 1.0
CG C:55I2 4.9 31.2 1.0

Fluorine binding site 4 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 4 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F2

b:37.0
occ:1.00
 F19 D:55I2 0.0 37.0 1.0
C13 D:55I2 1.3 38.2 1.0
F21 D:55I2 2.1 39.2 1.0
F20 D:55I2 2.2 36.2 1.0
CZ D:55I2 2.4 29.9 1.0
CE1 D:55I2 2.9 29.8 1.0
CB B:LEU188 3.1 36.5 1.0
CE2 D:55I2 3.5 31.2 1.0
CG B:GLN189 3.6 38.1 1.0
CB B:LEU20 3.7 33.7 1.0
C B:LEU188 3.9 36.8 1.0
CD1 B:LEU20 3.9 35.4 1.0
CD1 B:LEU188 3.9 34.9 1.0
O B:LEU188 4.0 38.4 1.0
CG B:LEU188 4.1 33.9 1.0
CA B:LEU188 4.1 37.9 1.0
CD1 D:55I2 4.2 29.3 1.0
N B:GLN189 4.2 41.1 1.0
O B:LEU20 4.2 33.6 1.0
CG B:LEU20 4.3 33.5 1.0
CA B:GLN189 4.5 37.8 1.0
CD B:GLN189 4.5 42.7 1.0
CD1 D:TYR3 4.6 30.7 1.0
CB B:GLN189 4.7 42.1 1.0
CD2 D:55I2 4.7 29.9 1.0
CA B:LEU20 4.7 33.7 1.0
OE1 B:GLN189 4.8 40.1 1.0
O B:MET185 4.8 38.4 1.0
CD2 B:LEU20 4.8 35.4 1.0
CB D:TYR3 4.8 30.5 1.0
CD2 B:LEU188 4.8 33.3 1.0
C B:LEU20 4.8 33.8 1.0
CG D:55I2 5.0 27.0 1.0

Fluorine binding site 5 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 5 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F2

b:36.2
occ:1.00
 F20 D:55I2 0.0 36.2 1.0
C13 D:55I2 1.3 38.2 1.0
F21 D:55I2 2.1 39.2 1.0
F19 D:55I2 2.2 37.0 1.0
CZ D:55I2 2.4 29.9 1.0
CE2 D:55I2 2.7 31.2 1.0
CD1 B:LEU188 3.3 34.9 1.0
CB B:LEU188 3.4 36.5 1.0
CG B:GLN189 3.4 38.1 1.0
O B:MET185 3.4 38.4 1.0
CG B:MET185 3.4 41.7 1.0
CE B:MET185 3.5 39.9 1.0
CE1 D:55I2 3.6 29.8 1.0
CD B:GLN189 3.7 42.7 1.0
CG B:LEU188 4.0 33.9 1.0
OE1 B:GLN189 4.0 40.1 1.0
CD2 D:55I2 4.1 29.9 1.0
C B:MET185 4.3 40.0 1.0
SD B:MET185 4.3 60.2 1.0
NE2 B:GLN189 4.4 45.2 1.0
CG B:PRO25 4.5 28.1 1.0
CA B:MET185 4.6 37.9 1.0
CA B:LEU188 4.6 37.9 1.0
N B:GLN189 4.6 41.1 1.0
CB B:MET185 4.6 43.4 1.0
C B:LEU188 4.7 36.8 1.0
CD1 D:55I2 4.7 29.3 1.0
CB B:GLN189 4.8 42.1 1.0
CG D:55I2 4.9 27.0 1.0
O B:LEU20 4.9 33.6 1.0

Fluorine binding site 6 out of 6 in 8hoq

Go back to Fluorine Binding Sites List in 8hoq
Fluorine binding site 6 out of 6 in the Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F2

b:39.2
occ:1.00
 F21 D:55I2 0.0 39.2 1.0
C13 D:55I2 1.3 38.2 1.0
F20 D:55I2 2.1 36.2 1.0
F19 D:55I2 2.1 37.0 1.0
CZ D:55I2 2.3 29.9 1.0
CE1 D:55I2 3.0 29.8 1.0
O B:LEU20 3.1 33.6 1.0
CE2 D:55I2 3.2 31.2 1.0
CG B:GLN189 3.2 38.1 1.0
OE1 B:GLN189 3.2 40.1 1.0
CG B:PRO25 3.3 28.1 1.0
CB B:PRO25 3.4 27.3 1.0
CD B:GLN189 3.5 42.7 1.0
CB B:LEU20 3.9 33.7 1.0
CE B:MET185 4.0 39.9 1.0
C B:LEU20 4.1 33.8 1.0
CD1 D:55I2 4.3 29.3 1.0
CA B:LEU20 4.3 33.7 1.0
CD B:PRO25 4.4 28.6 1.0
CD2 D:55I2 4.4 29.9 1.0
O B:THR22 4.5 38.0 1.0
NE2 B:GLN189 4.6 45.2 1.0
CB B:GLN189 4.6 42.1 1.0
CB B:LEU188 4.8 36.5 1.0
CG D:55I2 4.8 27.0 1.0
CG B:LEU20 4.8 33.5 1.0
CA B:PRO25 4.9 27.4 1.0
CD2 B:LEU20 4.9 35.4 1.0

Reference:

Y.Jiang, S.Dong, Y.Feng, Z.Cong. Crystal Structure of the P450 BM3 Heme Domain Mutant F87A in Complex with Im-C6-Phe(4CF3)-Tyr To Be Published.
Page generated: Thu Dec 28 04:35:08 2023

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