Chlorine in PDB 1nr6: Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac

All present enzymatic activity of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac:
1.14.14.1;

The structure of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac, PDB code: 1nr6 was solved by M.R.Wester, E.F.Johnson, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.940, 130.020, 172.780, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 26.8

The structure of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac (pdb code 1nr6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac, PDB code: 1nr6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:60.8 occ:1.00 CL2 A:DIF501 0.0 60.8 1.0 C2 A:DIF501 1.7 63.0 1.0 C1 A:DIF501 2.6 64.0 1.0 C3 A:DIF501 2.7 64.0 1.0 O A:HOH853 2.9 65.8 1.0 C8 A:DIF501 3.0 64.5 1.0 N1 A:DIF501 3.0 65.0 1.0 C9 A:DIF501 3.4 63.9 1.0 C7 A:DIF501 3.6 66.0 1.0 C6 A:DIF501 3.9 65.6 1.0 C4 A:DIF501 4.0 65.0 1.0 C13 A:DIF501 4.1 68.0 1.0 C10 A:DIF501 4.2 64.9 1.0 O A:GLY293 4.2 38.2 1.0 C12 A:DIF501 4.3 67.4 1.0 OE2 A:GLU297 4.4 44.4 1.0 C5 A:DIF501 4.5 65.5 1.0 CG2 A:VAL205 4.5 55.6 1.0 C11 A:DIF501 4.6 66.0 1.0 CG2 A:THR298 4.7 33.7 1.0 CG2 A:VAL474 4.8 39.6 1.0 CB A:PHE473 5.0 50.6 1.0 CD2 A:LEU359 5.0 36.2 1.0

Chlorine binding site 2 out of 2 in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:63.1 occ:1.00 CL4 A:DIF501 0.0 63.1 1.0 C4 A:DIF501 1.7 65.0 1.0 C5 A:DIF501 2.7 65.5 1.0 C3 A:DIF501 2.7 64.0 1.0 O A:HOH854 2.8 65.1 1.0 N1 A:DIF501 3.1 65.0 1.0 CD2 A:LEU363 3.3 35.5 1.0 CB A:ALA294 3.4 36.7 1.0 CB A:ALA113 3.6 41.3 1.0 C3D A:HEM500 3.8 33.5 1.0 C4D A:HEM500 3.9 32.3 1.0 CHA A:HEM500 3.9 28.8 1.0 C6 A:DIF501 4.0 65.6 1.0 CAD A:HEM500 4.0 30.7 1.0 C2 A:DIF501 4.0 63.0 1.0 C8 A:DIF501 4.1 64.5 1.0 CA A:ALA294 4.3 37.5 1.0 C2D A:HEM500 4.4 31.0 1.0 C9 A:DIF501 4.4 63.9 1.0 ND A:HEM500 4.4 31.4 1.0 C1 A:DIF501 4.5 64.0 1.0 CG A:LEU363 4.7 38.4 1.0 C1D A:HEM500 4.7 33.3 1.0 C1A A:HEM500 4.7 27.8 1.0 CA A:ALA113 4.8 42.9 1.0 O1 A:DIF501 4.9 69.6 1.0 CD1 A:LEU363 4.9 38.6 1.0 N A:ALA294 4.9 37.0 1.0

M.R.Wester, E.F.Johnson, C.Marques-Soares, S.Dijols, P.M.Dansette, D.Mansuy, C.D.Stout. Structure of Mammalian Cytochrome P450 2C5 Complexed with Diclofenac at 2.1 A Resolution: Evidence For An Induced Fit Model of Substrate Binding Biochemistry V. 42 9335 2003.
ISSN: ISSN 0006-2960
PubMed: 12899620
DOI: 10.1021/BI034556L