Iron 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:

Fluorine

(F)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole, PDB code: 4wpd:
Jump to Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe402 b:9.0 occ:1.00 FE A:HEM402 0.0 9.0 1.0 N1 A:3SQ401 2.0 10.5 1.0 NB A:HEM402 2.0 9.2 1.0 NC A:HEM402 2.0 9.6 1.0 NA A:HEM402 2.1 7.2 1.0 ND A:HEM402 2.1 9.4 1.0 SG A:CYS317 2.3 8.8 1.0 C2 A:3SQ401 3.0 9.2 1.0 C5 A:3SQ401 3.0 10.2 1.0 C4B A:HEM402 3.0 9.2 1.0 C4C A:HEM402 3.0 11.3 1.0 C1B A:HEM402 3.1 8.6 1.0 C4A A:HEM402 3.1 7.4 1.0 C1C A:HEM402 3.1 9.4 1.0 C1D A:HEM402 3.1 11.1 1.0 C1A A:HEM402 3.1 7.9 1.0 C4D A:HEM402 3.1 9.7 1.0 CB A:CYS317 3.4 7.5 1.0 CHC A:HEM402 3.4 7.9 1.0 CHB A:HEM402 3.4 7.8 1.0 CHD A:HEM402 3.4 7.6 1.0 CHA A:HEM402 3.5 8.3 1.0 N3 A:3SQ401 4.2 11.7 1.0 CA A:CYS317 4.2 8.3 1.0 C4 A:3SQ401 4.2 8.3 1.0 C3B A:HEM402 4.3 7.2 1.0 C3C A:HEM402 4.3 7.9 1.0 C2B A:HEM402 4.3 8.3 1.0 C2C A:HEM402 4.3 8.2 1.0 C3A A:HEM402 4.3 7.9 1.0 C2A A:HEM402 4.3 8.9 1.0 C2D A:HEM402 4.3 7.8 1.0 C3D A:HEM402 4.3 7.3 1.0 N A:GLY319 4.7 10.0 1.0 C A:CYS317 4.8 8.5 1.0 N A:LEU318 4.9 9.8 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe401 b:9.1 occ:1.00 FE B:HEM401 0.0 9.1 1.0 N1 B:3SQ402 2.0 8.2 1.0 NB B:HEM401 2.0 8.5 1.0 NC B:HEM401 2.0 8.8 1.0 ND B:HEM401 2.1 9.4 1.0 NA B:HEM401 2.1 8.6 1.0 SG B:CYS317 2.3 8.7 1.0 C5 B:3SQ402 3.0 8.9 1.0 C4B B:HEM401 3.0 10.5 1.0 C2 B:3SQ402 3.1 9.1 1.0 C4D B:HEM401 3.1 7.8 1.0 C1C B:HEM401 3.1 8.3 1.0 C4C B:HEM401 3.1 9.9 1.0 C1A B:HEM401 3.1 8.7 1.0 C1B B:HEM401 3.1 9.3 1.0 C1D B:HEM401 3.1 10.9 1.0 C4A B:HEM401 3.1 10.1 1.0 CB B:CYS317 3.3 8.5 1.0 CHC B:HEM401 3.4 7.2 1.0 CHA B:HEM401 3.4 10.2 1.0 CHD B:HEM401 3.5 7.2 1.0 CHB B:HEM401 3.5 10.4 1.0 CA B:CYS317 4.1 12.1 1.0 N3 B:3SQ402 4.2 10.1 1.0 C4 B:3SQ402 4.2 12.2 1.0 C3B B:HEM401 4.3 7.0 1.0 C3C B:HEM401 4.3 9.9 1.0 C2B B:HEM401 4.3 6.8 1.0 C2C B:HEM401 4.3 10.3 1.0 C3D B:HEM401 4.3 6.9 1.0 C2A B:HEM401 4.3 10.9 1.0 C3A B:HEM401 4.3 8.0 1.0 C2D B:HEM401 4.3 7.5 1.0 N B:GLY319 4.7 10.9 1.0 C B:CYS317 4.7 11.0 1.0 N B:LEU318 4.8 9.3 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.