Fluorine in PDB 8voc: The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid

The structure of The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid, PDB code: 8voc was solved by M.N.Podgorski, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.19 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.225, 51.39, 79.371, 90, 91.98, 90
R / Rfree (%)	14.7 / 16.3

The structure of The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid (pdb code 8voc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid, PDB code: 8voc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:12.1 occ:1.00 F12 A:M4F501 0.0 12.1 1.0 C11 A:M4F501 1.4 11.0 1.0 F13 A:M4F501 2.2 12.6 1.0 F14 A:M4F501 2.2 12.8 1.0 O10 A:M4F501 2.3 10.4 1.0 C03 A:M4F501 2.8 10.5 1.0 C04 A:M4F501 3.0 9.9 1.0 NA A:HEM502 3.2 10.3 1.0 FE A:HEM502 3.2 11.5 1.0 ND A:HEM502 3.3 9.2 1.0 CB A:ALA248 3.4 10.8 1.0 NB A:HEM502 3.7 10.5 1.0 C1A A:HEM502 3.7 11.0 1.0 C4D A:HEM502 3.8 10.1 1.0 C4A A:HEM502 3.8 10.3 1.0 NC A:HEM502 3.8 9.6 1.0 CG2 A:THR252 3.9 12.3 1.0 C1D A:HEM502 3.9 10.1 1.0 C02 A:M4F501 4.0 10.4 1.0 CHA A:HEM502 4.1 10.6 1.0 CHB A:HEM502 4.2 12.1 1.0 C05 A:M4F501 4.2 10.7 1.0 C1B A:HEM502 4.2 10.1 1.0 CZ A:PHE182 4.3 11.7 1.0 CA A:ALA248 4.4 9.8 1.0 CHD A:HEM502 4.4 9.6 1.0 O A:ALA248 4.4 13.8 1.0 C4C A:HEM502 4.5 10.5 1.0 C3D A:HEM502 4.6 10.8 1.0 C2A A:HEM502 4.6 9.8 1.0 CE1 A:PHE182 4.6 12.2 1.0 C3A A:HEM502 4.7 10.7 1.0 C4B A:HEM502 4.7 11.4 1.0 C2D A:HEM502 4.7 10.4 1.0 C1C A:HEM502 4.8 10.4 1.0 C A:ALA248 4.9 13.6 1.0

Fluorine binding site 2 out of 3 in the The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:12.6 occ:1.00 F13 A:M4F501 0.0 12.6 1.0 C11 A:M4F501 1.4 11.0 1.0 F14 A:M4F501 2.2 12.8 1.0 O10 A:M4F501 2.2 10.4 1.0 F12 A:M4F501 2.2 12.1 1.0 CE1 A:PHE182 3.4 12.2 1.0 CG2 A:VAL295 3.4 11.8 1.0 C03 A:M4F501 3.5 10.5 1.0 CG1 A:VAL295 3.6 10.3 1.0 CZ A:PHE182 3.7 11.7 1.0 C4A A:HEM502 3.7 10.3 1.0 CZ A:PHE298 3.7 12.8 1.0 CE2 A:PHE298 3.7 11.7 1.0 NA A:HEM502 3.8 10.3 1.0 CHB A:HEM502 3.8 12.1 1.0 CG2 A:THR252 4.0 12.3 1.0 CB A:VAL295 4.1 10.3 1.0 C3A A:HEM502 4.2 10.7 1.0 C04 A:M4F501 4.2 9.9 1.0 C1B A:HEM502 4.3 10.1 1.0 C1A A:HEM502 4.4 11.0 1.0 NB A:HEM502 4.5 10.5 1.0 C02 A:M4F501 4.5 10.4 1.0 C2A A:HEM502 4.6 9.8 1.0 CD1 A:PHE182 4.6 12.0 1.0 FE A:HEM502 4.7 11.5 1.0 CMA A:HEM502 4.9 11.4 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Wild-Type CYP199A4 Bound to 4- Trifluoromethoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:12.8 occ:1.00 F14 A:M4F501 0.0 12.8 1.0 C11 A:M4F501 1.4 11.0 1.0 F13 A:M4F501 2.2 12.6 1.0 F12 A:M4F501 2.2 12.1 1.0 O10 A:M4F501 2.3 10.4 1.0 C1A A:HEM502 2.9 11.0 1.0 C04 A:M4F501 2.9 9.9 1.0 C03 A:M4F501 2.9 10.5 1.0 NA A:HEM502 3.1 10.3 1.0 C2A A:HEM502 3.3 9.8 1.0 CHA A:HEM502 3.3 10.6 1.0 CE2 A:PHE298 3.4 11.7 1.0 CZ A:PHE298 3.4 12.8 1.0 C4A A:HEM502 3.5 10.3 1.0 C3A A:HEM502 3.6 10.7 1.0 C4D A:HEM502 3.7 10.1 1.0 CBA A:HEM502 3.7 11.7 1.0 ND A:HEM502 4.0 9.2 1.0 CAA A:HEM502 4.1 11.9 1.0 C05 A:M4F501 4.2 10.7 1.0 C02 A:M4F501 4.2 10.4 1.0 FE A:HEM502 4.3 11.5 1.0 CD1 A:LEU98 4.3 11.4 1.0 CHB A:HEM502 4.3 12.1 1.0 C3D A:HEM502 4.5 10.8 1.0 CD2 A:PHE298 4.6 12.7 1.0 CMA A:HEM502 4.6 11.4 1.0 CE1 A:PHE298 4.7 12.3 1.0 C1D A:HEM502 4.9 10.1 1.0 NB A:HEM502 5.0 10.5 1.0 CG1 A:VAL295 5.0 10.3 1.0 CE1 A:PHE182 5.0 12.2 1.0

M.N.Podgorski, S.G.Bell. The Crystal Structure of Wild-Type CYP199A4 Bound to 4-Trifluoromethoxybenzoic Acid To Be Published.