Fluorine in PDB 4wpd: X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole

All present enzymatic activity of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole:
1.11.1.7;

The structure of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole, PDB code: 4wpd was solved by Y.Madrona, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.42 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.801, 95.458, 106.715, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.9

The structure of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole (pdb code 4wpd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole, PDB code: 4wpd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:17.6 occ:1.00 F A:3SQ401 0.0 17.6 1.0 C9 A:3SQ401 1.3 20.5 1.0 C8 A:3SQ401 2.3 16.6 1.0 C10 A:3SQ401 2.3 16.1 1.0 CA A:GLY156 3.0 14.3 1.0 N A:GLY156 3.1 13.5 1.0 C A:LEU155 3.4 19.1 1.0 CG1 A:VAL353 3.5 11.7 1.0 C7 A:3SQ401 3.6 16.1 1.0 O A:LEU155 3.6 14.3 1.0 C11 A:3SQ401 3.6 12.1 1.0 O A:ALA152 3.6 10.8 1.0 CD2 A:LEU354 4.0 16.4 1.0 CB A:LEU155 4.0 13.0 1.0 C6 A:3SQ401 4.1 13.9 1.0 O A:HOH610 4.1 21.3 1.0 O A:HOH834 4.3 28.5 1.0 CA A:LEU155 4.3 15.7 1.0 CB A:VAL353 4.4 12.6 1.0 C A:GLY156 4.4 20.9 1.0 CG A:LEU354 4.6 15.7 1.0 C A:ALA152 4.8 14.7 1.0 CD1 A:LEU354 4.9 15.7 1.0 N A:LEU155 5.0 11.7 1.0

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:14.4 occ:1.00 F B:3SQ402 0.0 14.4 1.0 C9 B:3SQ402 1.3 14.3 1.0 C10 B:3SQ402 2.3 15.8 1.0 C8 B:3SQ402 2.3 14.6 1.0 CA B:GLY156 3.0 16.2 1.0 N B:GLY156 3.1 14.5 1.0 CG1 B:VAL353 3.5 12.3 1.0 C B:LEU155 3.5 16.9 1.0 C11 B:3SQ402 3.6 14.1 1.0 C7 B:3SQ402 3.6 14.7 1.0 O B:ALA152 3.7 14.3 1.0 O B:LEU155 3.7 18.3 1.0 CD2 B:LEU354 4.0 18.0 1.0 C6 B:3SQ402 4.0 12.2 1.0 CB B:LEU155 4.1 11.8 1.0 CB B:VAL353 4.3 15.8 1.0 O B:HOH692 4.4 25.1 1.0 CA B:LEU155 4.4 15.9 1.0 C B:GLY156 4.4 23.9 1.0 O B:HOH771 4.5 27.2 1.0 CG B:LEU354 4.6 18.4 1.0 C B:ALA152 4.8 12.6 1.0 CG2 B:VAL353 5.0 14.3 1.0

D.Basudhar, Y.Madrona, S.Kandel, J.N.Lampe, P.Ortiz De Montellano. Two Dimentional uc(Nmr) and X-Ray Analysis of CYP119 Ligand Dependent Conformational Dynamics To Be Published.