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Chlorine in PDB 2gqx: Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene

Enzymatic activity of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene

All present enzymatic activity of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene:
1.14.15.1;

Protein crystallography data

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene, PDB code: 2gqx was solved by Z.Rao, L.L.Wong, F.Xu, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.00 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.033, 62.037, 95.004, 90.00, 89.64, 90.00
R / Rfree (%) 19.3 / 23.6

Other elements in 2gqx:

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene also contains other interesting chemical elements:

Potassium (K) 2 atoms
Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene (pdb code 2gqx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene, PDB code: 2gqx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 2gqx

Go back to Chlorine Binding Sites List in 2gqx
Chlorine binding site 1 out of 5 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:55.5
occ:1.00
 CL1 A:5CL1450 0.0 55.5 1.0
C4 A:5CL1450 1.5 54.9 1.0
C3 A:5CL1450 2.7 54.8 1.0
C5 A:5CL1450 2.7 54.9 1.0
CL2 A:5CL1450 3.1 54.2 1.0
CL4 A:5CL1450 3.1 55.0 1.0
CG2 A:THR101 3.2 20.1 1.0
CH2 A:TRP87 3.7 21.5 1.0
CZ3 A:TRP87 3.7 24.6 1.0
CZ A:PHE96 3.8 17.4 1.0
OG1 A:THR101 3.9 20.0 1.0
CB A:THR101 3.9 18.9 1.0
C2 A:5CL1450 4.1 55.2 1.0
C6 A:5CL1450 4.1 55.0 1.0
CE1 A:PHE96 4.2 16.1 1.0
CD2 A:LEU247 4.4 28.8 1.0
CBA A:HEM417 4.5 13.0 1.0
OD2 A:ASP297 4.6 19.2 1.0
C1 A:5CL1450 4.6 54.8 1.0
CE2 A:PHE96 4.8 17.7 1.0
CZ2 A:TRP87 4.9 20.8 1.0
CE3 A:TRP87 4.9 22.8 1.0
O2A A:HEM417 4.9 15.3 1.0

Chlorine binding site 2 out of 5 in 2gqx

Go back to Chlorine Binding Sites List in 2gqx
Chlorine binding site 2 out of 5 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:54.2
occ:1.00
 CL2 A:5CL1450 0.0 54.2 1.0
C5 A:5CL1450 1.6 54.9 1.0
C4 A:5CL1450 2.7 54.9 1.0
C6 A:5CL1450 2.7 55.0 1.0
CL3 A:5CL1450 3.1 55.6 1.0
CL1 A:5CL1450 3.1 55.5 1.0
CH2 A:TRP87 3.5 21.5 1.0
CZ3 A:TRP87 3.7 24.6 1.0
OD2 A:ASP297 3.8 19.2 1.0
CG1 A:VAL295 4.0 12.7 1.0
CBA A:HEM417 4.0 13.0 1.0
CG A:ASP297 4.1 19.8 1.0
C1 A:5CL1450 4.1 54.8 1.0
C3 A:5CL1450 4.1 54.8 1.0
CG2 A:ILE395 4.2 18.1 1.0
CB A:ASP297 4.2 15.1 1.0
CZ2 A:TRP87 4.6 20.8 1.0
C2 A:5CL1450 4.7 55.2 1.0
C2A A:HEM417 4.7 15.5 1.0
OD1 A:ASP297 4.8 19.7 1.0
CAA A:HEM417 4.9 15.8 1.0
C3A A:HEM417 4.9 16.4 1.0
O2A A:HEM417 5.0 15.3 1.0
C1A A:HEM417 5.0 17.4 1.0

Chlorine binding site 3 out of 5 in 2gqx

Go back to Chlorine Binding Sites List in 2gqx
Chlorine binding site 3 out of 5 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:55.6
occ:1.00
 CL3 A:5CL1450 0.0 55.6 1.0
C6 A:5CL1450 1.6 55.0 1.0
C5 A:5CL1450 2.7 54.9 1.0
C1 A:5CL1450 2.7 54.8 1.0
CL2 A:5CL1450 3.1 54.2 1.0
CL5 A:5CL1450 3.2 55.7 1.0
CG1 A:VAL295 3.3 12.7 1.0
CG2 A:VAL295 3.4 13.4 1.0
CG2 A:THR252 3.4 30.0 1.0
CG2 A:VAL396 3.7 12.3 1.0
C4A A:HEM417 3.8 17.0 1.0
CHB A:HEM417 3.9 16.4 1.0
CB A:VAL295 4.0 12.2 1.0
C4 A:5CL1450 4.1 54.9 1.0
C2 A:5CL1450 4.1 55.2 1.0
C3A A:HEM417 4.1 16.4 1.0
NA A:HEM417 4.2 16.6 1.0
C1B A:HEM417 4.4 15.6 1.0
NB A:HEM417 4.6 14.4 1.0
C1A A:HEM417 4.6 17.4 1.0
C2A A:HEM417 4.6 15.5 1.0
CMA A:HEM417 4.6 14.5 1.0
C3 A:5CL1450 4.7 54.8 1.0
CB A:THR252 4.8 29.5 1.0

Chlorine binding site 4 out of 5 in 2gqx

Go back to Chlorine Binding Sites List in 2gqx
Chlorine binding site 4 out of 5 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:55.0
occ:1.00
 CL4 A:5CL1450 0.0 55.0 1.0
C3 A:5CL1450 1.5 54.8 1.0
C2 A:5CL1450 2.6 55.2 1.0
C4 A:5CL1450 2.7 54.9 1.0
CL1 A:5CL1450 3.1 55.5 1.0
O A:ALA244 3.2 21.7 1.0
OG1 A:THR101 3.4 20.0 1.0
CA A:ALA244 3.8 21.3 1.0
C A:ALA244 3.9 20.9 1.0
C3D A:HEM417 3.9 13.8 1.0
CB A:ALA244 4.0 19.3 1.0
C1 A:5CL1450 4.0 54.8 1.0
C2D A:HEM417 4.0 16.0 1.0
C5 A:5CL1450 4.1 54.9 1.0
C4D A:HEM417 4.2 17.0 1.0
CAD A:HEM417 4.3 16.2 1.0
C1D A:HEM417 4.4 16.3 1.0
CD2 A:LEU247 4.4 28.8 1.0
ND A:HEM417 4.5 16.0 1.0
CB A:LEU247 4.5 27.2 1.0
CB A:THR101 4.5 18.9 1.0
CMD A:HEM417 4.5 13.4 1.0
N A:GLY248 4.6 29.5 1.0
C6 A:5CL1450 4.6 55.0 1.0
CG2 A:THR101 4.6 20.1 1.0
CHA A:HEM417 4.7 15.0 1.0
CG A:LEU247 4.8 29.6 1.0
CA A:GLY248 4.9 31.1 1.0

Chlorine binding site 5 out of 5 in 2gqx

Go back to Chlorine Binding Sites List in 2gqx
Chlorine binding site 5 out of 5 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:55.7
occ:1.00
 CL5 A:5CL1450 0.0 55.7 1.0
C1 A:5CL1450 1.5 54.8 1.0
C2 A:5CL1450 2.7 55.2 1.0
C6 A:5CL1450 2.7 55.0 1.0
CG2 A:THR252 3.0 30.0 1.0
OG1 A:THR252 3.0 32.4 1.0
NB A:HEM417 3.1 14.4 1.0
CL3 A:5CL1450 3.2 55.6 1.0
FE A:HEM417 3.3 19.9 1.0
CA A:GLY248 3.3 31.1 1.0
NC A:HEM417 3.4 17.4 1.0
CB A:THR252 3.6 29.5 1.0
O A:GLY248 3.7 35.0 1.0
C4B A:HEM417 3.7 14.8 1.0
C1C A:HEM417 3.8 17.5 1.0
NA A:HEM417 3.8 16.6 1.0
C1B A:HEM417 3.9 15.6 1.0
CHC A:HEM417 4.0 15.6 1.0
C A:GLY248 4.0 33.5 1.0
ND A:HEM417 4.1 16.0 1.0
C3 A:5CL1450 4.1 54.8 1.0
C5 A:5CL1450 4.1 54.9 1.0
C4C A:HEM417 4.2 18.1 1.0
C4A A:HEM417 4.3 17.0 1.0
CHB A:HEM417 4.3 16.4 1.0
N A:GLY248 4.3 29.5 1.0
O A:LEU247 4.5 28.9 1.0
C4 A:5CL1450 4.6 54.9 1.0
C3B A:HEM417 4.6 14.1 1.0
C1D A:HEM417 4.7 16.3 1.0
C1A A:HEM417 4.7 17.4 1.0
C2B A:HEM417 4.7 15.0 1.0
CHD A:HEM417 4.7 19.0 1.0
C A:LEU247 4.8 28.4 1.0
C2C A:HEM417 4.8 18.2 1.0
C4D A:HEM417 4.9 17.0 1.0
CA A:THR252 4.9 28.4 1.0
C3C A:HEM417 5.0 19.9 1.0

Reference:

F.Xu, S.G.Bell, Z.Rao, L.L.Wong. Structure-Activity Correlations in Pentachlorobenzene Oxidation By Engineered Cytochrome P450CAM Protein Eng.Des.Sel. V. 20 473 2007.
ISSN: ISSN 1741-0126
PubMed: 17962225
DOI: 10.1093/PROTEIN/GZM028
Page generated: Sat Dec 12 09:06:38 2020

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