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Chlorine in PDB 3tk3: Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole

Enzymatic activity of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole

All present enzymatic activity of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole:
1.14.14.1;

Protein crystallography data

The structure of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole, PDB code: 3tk3 was solved by S.C.Gay, H.H.Jang, P.R.Wilderman, Q.Zhang, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.43 / 2.80
Space group P 3
Cell size a, b, c (Å), α, β, γ (°) 232.910, 232.910, 56.960, 90.00, 90.00, 120.00
R / Rfree (%) 19.3 / 24.1

Other elements in 3tk3:

The structure of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole (pdb code 3tk3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole, PDB code: 3tk3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3tk3

Go back to Chlorine Binding Sites List in 3tk3
Chlorine binding site 1 out of 4 in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:81.6
occ:1.00
 CL A:CPZ501 0.0 81.6 1.0
C9 A:CPZ501 1.7 58.1 1.0
C10 A:CPZ501 2.7 52.8 1.0
C8 A:CPZ501 2.7 54.8 1.0
CG1 A:ILE101 3.7 47.4 1.0
CE2 A:PHE297 3.9 55.4 1.0
C11 A:CPZ501 4.0 50.5 1.0
C7 A:CPZ501 4.0 56.8 1.0
CZ A:PHE115 4.2 48.3 1.0
CZ A:PHE297 4.2 60.8 1.0
CG2 A:VAL477 4.3 43.7 1.0
CB A:ILE101 4.3 52.0 1.0
CG1 A:VAL477 4.4 53.7 1.0
C6 A:CPZ501 4.5 50.3 1.0
CG2 A:ILE101 4.5 46.0 1.0
CD1 A:ILE101 4.5 44.0 1.0
CG1 A:VAL367 4.7 42.3 1.0
CG2 A:VAL104 4.8 44.7 1.0
CG2 A:VAL367 4.9 43.9 1.0
CE1 A:PHE115 4.9 50.6 1.0
CB A:VAL477 5.0 47.7 1.0
CE2 A:PHE115 5.0 49.8 1.0

Chlorine binding site 2 out of 4 in 3tk3

Go back to Chlorine Binding Sites List in 3tk3
Chlorine binding site 2 out of 4 in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:83.3
occ:1.00
 CL B:CPZ501 0.0 83.3 1.0
C9 B:CPZ501 1.7 60.5 1.0
C10 B:CPZ501 2.7 53.3 1.0
C8 B:CPZ501 2.7 56.1 1.0
CG1 B:ILE101 3.7 48.8 1.0
C11 B:CPZ501 4.0 50.4 1.0
C7 B:CPZ501 4.0 53.9 1.0
CE2 B:PHE297 4.0 64.2 1.0
CZ B:PHE115 4.1 45.0 1.0
CG2 B:VAL477 4.3 52.6 1.0
CB B:ILE101 4.3 54.2 1.0
CZ B:PHE297 4.4 67.5 1.0
CG2 B:ILE101 4.4 50.4 1.0
C6 B:CPZ501 4.5 46.1 1.0
CG1 B:VAL477 4.6 47.1 1.0
CG1 B:VAL367 4.6 42.7 1.0
CD1 B:ILE101 4.7 58.1 1.0
CE1 B:PHE115 4.7 47.3 1.0
CG2 B:VAL104 4.9 49.5 1.0
CG2 B:VAL367 4.9 45.8 1.0

Chlorine binding site 3 out of 4 in 3tk3

Go back to Chlorine Binding Sites List in 3tk3
Chlorine binding site 3 out of 4 in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:77.7
occ:1.00
 CL C:CPZ501 0.0 77.7 1.0
C9 C:CPZ501 1.7 57.5 1.0
C10 C:CPZ501 2.7 48.7 1.0
C8 C:CPZ501 2.7 55.5 1.0
CG1 C:ILE101 3.7 49.4 1.0
C11 C:CPZ501 4.0 51.7 1.0
C7 C:CPZ501 4.0 49.7 1.0
CZ C:PHE115 4.2 49.3 1.0
CE2 C:PHE297 4.2 62.6 1.0
CZ C:PHE297 4.3 63.9 1.0
CB C:ILE101 4.3 48.5 1.0
CG2 C:VAL477 4.4 43.7 1.0
CG2 C:ILE101 4.4 45.5 1.0
C6 C:CPZ501 4.5 50.3 1.0
CG1 C:VAL477 4.5 44.9 1.0
CD1 C:ILE101 4.6 44.2 1.0
CE1 C:PHE115 4.8 49.2 1.0
CG2 C:VAL367 4.8 45.3 1.0
CG2 C:VAL104 4.8 41.9 1.0

Chlorine binding site 4 out of 4 in 3tk3

Go back to Chlorine Binding Sites List in 3tk3
Chlorine binding site 4 out of 4 in the Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cytochrome P450 2B4 Mutant L437A in Complex with 4-(4-Chlorophenyl) Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:82.2
occ:1.00
 CL D:CPZ501 0.0 82.2 1.0
C9 D:CPZ501 1.7 57.5 1.0
C8 D:CPZ501 2.7 57.9 1.0
C10 D:CPZ501 2.7 53.6 1.0
CG1 D:ILE101 3.9 52.4 1.0
C7 D:CPZ501 4.0 54.6 1.0
C11 D:CPZ501 4.0 55.2 1.0
CE2 D:PHE297 4.0 64.8 1.0
CG2 D:VAL477 4.1 44.6 1.0
CZ D:PHE115 4.1 49.7 1.0
CG2 D:ILE101 4.2 43.8 1.0
CB D:ILE101 4.2 49.2 1.0
CZ D:PHE297 4.3 64.9 1.0
CG1 D:VAL477 4.5 48.7 1.0
C6 D:CPZ501 4.5 53.4 1.0
CG2 D:VAL104 4.7 42.0 1.0
CG2 D:VAL367 4.9 48.2 1.0
CE1 D:PHE115 4.9 50.2 1.0
CB D:VAL477 4.9 47.3 1.0
CD1 D:ILE101 5.0 54.7 1.0

Reference:

P.R.Wilderman, S.C.Gay, H.H.Jang, Q.Zhang, C.D.Stout, J.R.Halpert. Investigation By Site-Directed Mutagenesis of the Role of Cytochrome P450 2B4 Non-Active-Site Residues in Protein-Ligand Interactions Based on Crystal Structures of the Ligand-Bound Enzyme. Febs J. V. 279 1607 2012.
ISSN: ISSN 1742-464X
PubMed: 22051155
DOI: 10.1111/J.1742-4658.2011.08411.X
Page generated: Sun Jul 21 05:18:33 2024

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