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Chlorine in PDB 1j51: Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene

Enzymatic activity of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene

All present enzymatic activity of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene:
1.14.15.1;

Protein crystallography data

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene, PDB code: 1j51 was solved by X.Chen, A.Christopher, J.Jones, Q.Guo, F.Xu, R.Cao, L.L.Wong, Z.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 66.870, 62.440, 95.520, 89.98, 90.30, 90.09
R / Rfree (%) 18.6 / 25.8

Other elements in 1j51:

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene also contains other interesting chemical elements:

Potassium (K) 4 atoms
Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene (pdb code 1j51). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene, PDB code: 1j51:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 1j51

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Chlorine binding site 1 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


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/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:27.7
occ:1.00
 CL1 A:TCZ1450 0.0 27.7 1.0
C1 A:TCZ1450 1.7 26.5 1.0
C6 A:TCZ1450 2.7 27.1 1.0
C2 A:TCZ1450 2.7 29.5 1.0
CG A:LEU244 3.4 20.9 1.0
CA A:GLY248 3.5 15.3 1.0
CD2 A:LEU244 3.5 19.6 1.0
C1D A:HEM417 3.6 15.9 1.0
ND A:HEM417 3.6 14.6 1.0
N A:GLY248 3.6 16.1 1.0
CD1 A:LEU244 3.7 18.6 1.0
O A:LEU244 3.7 16.9 1.0
C2D A:HEM417 3.8 16.9 1.0
C4D A:HEM417 3.8 14.5 1.0
C3D A:HEM417 3.9 16.0 1.0
C3 A:TCZ1450 4.0 29.8 1.0
C5 A:TCZ1450 4.0 29.0 1.0
CHD A:HEM417 4.1 15.4 1.0
C A:LEU244 4.5 16.1 1.0
C4 A:TCZ1450 4.5 29.2 1.0
CHA A:HEM417 4.5 14.2 1.0
C A:LEU247 4.5 16.6 1.0
CMD A:HEM417 4.6 17.3 1.0
C4C A:HEM417 4.6 15.5 1.0
CAD A:HEM417 4.8 13.8 1.0
CB A:LEU244 4.8 18.7 1.0
FE A:HEM417 4.8 15.0 1.0
NC A:HEM417 4.8 14.8 1.0
CB A:LEU247 4.9 16.6 1.0
OG1 A:THR101 4.9 17.8 1.0
C A:GLY248 5.0 17.3 1.0
CG A:LEU247 5.0 19.1 1.0

Chlorine binding site 2 out of 9 in 1j51

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Chlorine binding site 2 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


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/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:30.2
occ:1.00
 CL3 A:TCZ1450 0.0 30.2 1.0
C3 A:TCZ1450 1.7 29.8 1.0
C2 A:TCZ1450 2.7 29.5 1.0
C4 A:TCZ1450 2.7 29.2 1.0
CG2 A:VAL295 3.3 11.6 1.0
CHB A:HEM417 3.6 10.3 1.0
CG2 A:THR252 3.7 18.4 1.0
C4A A:HEM417 3.7 11.9 1.0
C1B A:HEM417 3.7 12.7 1.0
CG1 A:VAL295 3.9 9.8 1.0
NB A:HEM417 3.9 14.1 1.0
C1 A:TCZ1450 4.0 26.5 1.0
C5 A:TCZ1450 4.0 29.0 1.0
NA A:HEM417 4.1 12.7 1.0
CG2 A:VAL396 4.1 5.1 1.0
CB A:VAL295 4.2 12.9 1.0
C3A A:HEM417 4.4 11.1 1.0
C2B A:HEM417 4.5 13.9 1.0
C6 A:TCZ1450 4.5 27.1 1.0
FE A:HEM417 4.7 15.0 1.0
C4B A:HEM417 4.7 14.5 1.0
C1A A:HEM417 4.8 12.7 1.0
CB A:THR252 4.8 17.5 1.0
CMA A:HEM417 4.9 8.0 1.0
C2A A:HEM417 5.0 11.6 1.0

Chlorine binding site 3 out of 9 in 1j51

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Chlorine binding site 3 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


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/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1450

b:29.8
occ:1.00
 CL5 A:TCZ1450 0.0 29.8 1.0
C5 A:TCZ1450 1.7 29.0 1.0
C6 A:TCZ1450 2.7 27.1 1.0
C4 A:TCZ1450 2.7 29.2 1.0
NE1 A:TRP87 3.0 18.2 1.0
OD2 A:ASP297 3.4 13.1 1.0
CE2 A:TRP87 3.7 20.0 1.0
CZ2 A:TRP87 3.7 18.7 1.0
C1 A:TCZ1450 4.0 26.5 1.0
C3 A:TCZ1450 4.1 29.8 1.0
CZ A:PHE96 4.1 14.0 1.0
CD1 A:TRP87 4.2 20.9 1.0
CG A:ASP297 4.2 16.0 1.0
CE1 A:PHE96 4.2 11.7 1.0
CB A:ASP297 4.3 13.3 1.0
CG2 A:THR101 4.4 16.1 1.0
CG2 A:ILE395 4.5 10.8 1.0
C2 A:TCZ1450 4.6 29.5 1.0
CBA A:HEM417 4.6 11.6 1.0
O2A A:HEM417 4.7 13.1 1.0

Chlorine binding site 4 out of 9 in 1j51

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Chlorine binding site 4 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


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/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2450

b:32.5
occ:1.00
 CL1 B:TCZ2450 0.0 32.5 1.0
C1 B:TCZ2450 1.7 31.5 1.0
C6 B:TCZ2450 2.7 30.2 1.0
C2 B:TCZ2450 2.7 31.1 1.0
O B:LEU247 3.2 25.2 1.0
C1D B:HEM417 3.3 17.4 1.0
ND B:HEM417 3.5 16.7 1.0
O B:LEU244 3.5 13.7 1.0
CHD B:HEM417 3.6 14.9 1.0
C2D B:HEM417 3.7 18.6 1.0
CD1 B:LEU244 3.8 17.5 1.0
CA B:GLY248 3.8 21.4 1.0
CG B:LEU244 3.9 16.3 1.0
C4D B:HEM417 3.9 16.4 1.0
C5 B:TCZ2450 4.0 31.3 1.0
C3 B:TCZ2450 4.0 31.7 1.0
C3D B:HEM417 4.0 16.9 1.0
C4C B:HEM417 4.1 16.0 1.0
C B:LEU247 4.2 21.4 1.0
NC B:HEM417 4.4 16.2 1.0
CMD B:HEM417 4.4 17.9 1.0
CD2 B:LEU244 4.5 16.1 1.0
C B:LEU244 4.5 15.6 1.0
C4 B:TCZ2450 4.5 32.0 1.0
N B:GLY248 4.5 21.2 1.0
FE B:HEM417 4.6 18.6 1.0
CHA B:HEM417 4.7 16.6 1.0

Chlorine binding site 5 out of 9 in 1j51

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Chlorine binding site 5 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


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/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2450

b:33.8
occ:1.00
 CL3 B:TCZ2450 0.0 33.8 1.0
C3 B:TCZ2450 1.7 31.7 1.0
C2 B:TCZ2450 2.7 31.1 1.0
C4 B:TCZ2450 2.7 32.0 1.0
CG2 B:VAL295 3.4 14.8 1.0
CG1 B:VAL295 3.5 14.5 1.0
CHB B:HEM417 3.6 15.8 1.0
C4A B:HEM417 3.7 17.2 1.0
CG2 B:THR252 3.7 25.3 1.0
C1B B:HEM417 3.8 17.7 1.0
CG2 B:VAL396 4.0 12.1 1.0
NB B:HEM417 4.0 16.7 1.0
C1 B:TCZ2450 4.0 31.5 1.0
CB B:VAL295 4.0 15.2 1.0
C5 B:TCZ2450 4.0 31.3 1.0
NA B:HEM417 4.0 18.2 1.0
C3A B:HEM417 4.2 17.7 1.0
C6 B:TCZ2450 4.5 30.2 1.0
C2B B:HEM417 4.6 17.6 1.0
C1A B:HEM417 4.7 15.1 1.0
FE B:HEM417 4.7 18.6 1.0
CMA B:HEM417 4.8 16.4 1.0
C2A B:HEM417 4.8 17.3 1.0
C4B B:HEM417 4.8 16.8 1.0
CB B:THR252 4.9 24.8 1.0

Chlorine binding site 6 out of 9 in 1j51

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Chlorine binding site 6 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2450

b:32.8
occ:1.00
 CL5 B:TCZ2450 0.0 32.8 1.0
C5 B:TCZ2450 1.7 31.3 1.0
C6 B:TCZ2450 2.7 30.2 1.0
C4 B:TCZ2450 2.8 32.0 1.0
NE1 B:TRP87 3.2 25.2 1.0
CZ2 B:TRP87 3.3 26.2 1.0
CE2 B:TRP87 3.6 27.2 1.0
CE1 B:PHE96 3.6 19.8 1.0
CZ B:PHE96 3.8 20.1 1.0
C1 B:TCZ2450 4.0 31.5 1.0
C3 B:TCZ2450 4.1 31.7 1.0
CD2 B:LEU247 4.1 22.6 1.0
CH2 B:TRP87 4.5 29.4 1.0
CD1 B:TRP87 4.5 27.4 1.0
C2 B:TCZ2450 4.6 31.1 1.0
CD1 B:LEU244 4.7 17.5 1.0
OD2 B:ASP297 4.8 14.3 1.0
CG2 B:THR101 4.8 13.6 1.0
CD1 B:PHE96 4.9 21.4 1.0
CG2 B:ILE395 4.9 16.3 1.0
CD2 B:TRP87 5.0 26.1 1.0

Chlorine binding site 7 out of 9 in 1j51

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Chlorine binding site 7 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3450

b:28.9
occ:1.00
 CL1 C:TCZ3450 0.0 28.9 1.0
C1 C:TCZ3450 1.7 30.5 1.0
C6 C:TCZ3450 2.7 30.1 1.0
C2 C:TCZ3450 2.7 29.7 1.0
CG2 C:THR252 3.1 20.8 1.0
CG2 C:VAL295 3.2 12.7 1.0
CHB C:HEM417 3.6 14.5 1.0
C1B C:HEM417 3.7 16.4 1.0
C4A C:HEM417 3.8 15.3 1.0
NB C:HEM417 3.9 17.3 1.0
C5 C:TCZ3450 4.0 27.3 1.0
CG1 C:VAL295 4.0 11.5 1.0
C3 C:TCZ3450 4.0 29.8 1.0
CG2 C:VAL396 4.1 10.3 1.0
NA C:HEM417 4.1 16.1 1.0
CB C:VAL295 4.2 13.4 1.0
C3A C:HEM417 4.4 14.4 1.0
CB C:THR252 4.4 19.9 1.0
C2B C:HEM417 4.5 16.2 1.0
C4 C:TCZ3450 4.5 27.9 1.0
C4B C:HEM417 4.6 17.3 1.0
FE C:HEM417 4.7 17.3 1.0
C1A C:HEM417 4.8 13.8 1.0
CMA C:HEM417 4.9 10.6 1.0
C3B C:HEM417 5.0 17.1 1.0

Chlorine binding site 8 out of 9 in 1j51

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Chlorine binding site 8 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3450

b:30.6
occ:1.00
 CL3 C:TCZ3450 0.0 30.6 1.0
C3 C:TCZ3450 1.7 29.8 1.0
C4 C:TCZ3450 2.7 27.9 1.0
C2 C:TCZ3450 2.7 29.7 1.0
OD2 C:ASP297 3.0 12.4 1.0
NE1 C:TRP87 3.2 18.6 1.0
CG C:ASP297 3.9 12.9 1.0
CE2 C:TRP87 4.0 19.6 1.0
C5 C:TCZ3450 4.0 27.3 1.0
C1 C:TCZ3450 4.0 30.5 1.0
CBA C:HEM417 4.1 9.8 1.0
CZ2 C:TRP87 4.1 19.4 1.0
CG2 C:THR101 4.1 16.1 1.0
CD1 C:TRP87 4.3 20.8 1.0
O2A C:HEM417 4.3 8.9 1.0
CB C:ASP297 4.3 11.3 1.0
CZ C:PHE96 4.4 13.9 1.0
C6 C:TCZ3450 4.6 30.1 1.0
CE1 C:PHE96 4.6 11.8 1.0
CG2 C:ILE395 4.9 12.1 1.0
CGA C:HEM417 4.9 9.1 1.0
OD1 C:ASP297 4.9 14.5 1.0

Chlorine binding site 9 out of 9 in 1j51

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Chlorine binding site 9 out of 9 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/V247L/C334A) with 1,3,5-Trichlorobenzene within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3450

b:28.9
occ:1.00
 CL5 C:TCZ3450 0.0 28.9 1.0
C5 C:TCZ3450 1.7 27.3 1.0
C6 C:TCZ3450 2.7 30.1 1.0
C4 C:TCZ3450 2.7 27.9 1.0
N C:GLY248 3.3 17.3 1.0
O C:LEU244 3.4 13.6 1.0
CA C:GLY248 3.4 18.3 1.0
CD1 C:LEU244 3.4 16.0 1.0
CG C:LEU244 3.5 18.6 1.0
C1D C:HEM417 3.8 18.4 1.0
ND C:HEM417 3.9 16.8 1.0
C1 C:TCZ3450 4.0 30.5 1.0
C3 C:TCZ3450 4.0 29.8 1.0
C2D C:HEM417 4.1 16.7 1.0
CHD C:HEM417 4.2 19.6 1.0
C4D C:HEM417 4.2 15.6 1.0
C C:LEU247 4.2 16.8 1.0
C C:LEU244 4.2 14.8 1.0
C3D C:HEM417 4.3 16.0 1.0
CD2 C:LEU244 4.3 19.9 1.0
CB C:LEU247 4.4 15.1 1.0
C2 C:TCZ3450 4.6 29.7 1.0
CG C:LEU247 4.6 16.6 1.0
C4C C:HEM417 4.7 20.0 1.0
CMD C:HEM417 4.7 17.6 1.0
CB C:LEU244 4.7 16.9 1.0
CA C:LEU244 4.8 14.7 1.0
CA C:LEU247 4.9 15.2 1.0
CHA C:HEM417 4.9 12.5 1.0
C C:GLY248 4.9 20.5 1.0
NC C:HEM417 4.9 19.2 1.0
O C:LEU247 5.0 17.3 1.0

Reference:

X.Chen, A.Christopher, J.P.Jones, S.G.Bell, Q.Guo, F.Xu, Z.Rao, L.L.Wong. Crystal Structure of the F87W/Y96F/V247L Mutant of Cytochrome P-450CAM with 1,3,5-Trichlorobenzene Bound and Further Protein Engineering For the Oxidation of Pentachlorobenzene and Hexachlorobenzene J.Biol.Chem. V. 277 37519 2002.
ISSN: ISSN 0021-9258
PubMed: 12114516
DOI: 10.1074/JBC.M203762200
Page generated: Fri Jul 19 22:55:31 2024

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