Chlorine in PDB 2nnj: CYP2C8DH Complexed with Felodipine

All present enzymatic activity of CYP2C8DH Complexed with Felodipine:
1.14.14.1;

The structure of CYP2C8DH Complexed with Felodipine, PDB code: 2nnj was solved by G.A.Schoch, J.K.Yano, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.28
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.410, 139.220, 163.230, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 27

The structure of CYP2C8DH Complexed with Felodipine also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the CYP2C8DH Complexed with Felodipine (pdb code 2nnj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CYP2C8DH Complexed with Felodipine, PDB code: 2nnj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CYP2C8DH Complexed with Felodipine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CYP2C8DH Complexed with Felodipine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:17.9 occ:1.00 CL1 A:225501 0.0 17.9 1.0 C10 A:225501 1.7 33.2 1.0 C9 A:225501 2.7 35.7 1.0 C11 A:225501 2.8 35.6 1.0 CL2 A:225501 3.2 19.8 1.0 CG2 A:THR301 3.6 38.1 1.0 C4A A:HEM500 3.6 29.5 1.0 CG2 A:VAL362 3.8 31.0 1.0 CHB A:HEM500 3.8 28.7 1.0 C3A A:HEM500 3.8 27.5 1.0 NA A:HEM500 3.9 31.3 1.0 C8 A:225501 4.0 37.9 1.0 C6 A:225501 4.1 39.3 1.0 C1A A:HEM500 4.2 30.1 1.0 C2A A:HEM500 4.2 29.5 1.0 C1B A:HEM500 4.2 27.3 1.0 NB A:HEM500 4.4 28.1 1.0 CMA A:HEM500 4.4 28.5 1.0 CG2 A:VAL366 4.4 27.3 1.0 C7 A:225501 4.5 39.2 1.0 FE A:HEM500 4.7 27.7 1.0 CB A:THR301 4.7 36.6 1.0 CG1 A:VAL362 4.8 30.5 1.0 O A:ALA297 4.8 37.1 1.0 CB A:VAL362 4.9 30.9 1.0 CHA A:HEM500 5.0 30.9 1.0

Chlorine binding site 2 out of 2 in the CYP2C8DH Complexed with Felodipine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CYP2C8DH Complexed with Felodipine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.8 occ:1.00 CL2 A:225501 0.0 19.8 1.0 C11 A:225501 1.7 35.6 1.0 C10 A:225501 2.7 33.2 1.0 C6 A:225501 2.8 39.3 1.0 C3 A:225501 3.2 46.4 1.0 CL1 A:225501 3.2 17.9 1.0 O4 A:225501 3.3 49.0 1.0 O2 A:225501 3.5 51.9 1.0 CG2 A:VAL477 3.8 50.5 1.0 C9 A:225501 4.0 35.7 1.0 C15 A:225501 4.0 50.9 1.0 C7 A:225501 4.0 39.2 1.0 CG2 A:ILE476 4.1 61.5 1.0 C17 A:225501 4.1 49.1 1.0 C4 A:225501 4.2 48.2 1.0 C16 A:225501 4.2 48.4 1.0 C2 A:225501 4.2 48.6 1.0 C13 A:225501 4.2 51.3 1.0 C14 A:225501 4.3 52.4 1.0 C8 A:225501 4.6 37.9 1.0 CG2 A:VAL366 4.6 27.3 1.0 O A:ILE476 4.6 56.4 1.0 CG1 A:VAL362 4.6 30.5 1.0 CG2 A:VAL362 4.6 31.0 1.0 CG2 A:THR301 4.8 38.1 1.0

G.A.Schoch, J.K.Yano, S.Sansen, P.M.Dansette, C.D.Stout, E.F.Johnson. Determinants of Cytochrome P450 2C8 Substrate Binding: Structures of Complexes with Montelukast, Troglitazone, Felodipine, and 9-Cis-Retinoic Acid. J.Biol.Chem. V. 283 17227 2008.
ISSN: ISSN 0021-9258
PubMed: 18413310
DOI: 10.1074/JBC.M802180200