Fluorine in PDB 8d1c: Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid, PDB code: 8d1c was solved by J.H.Z.Lee, J.B.Bruning, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.23 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.082, 51.495, 79.624, 90, 92.25, 90
R / Rfree (%)	18.8 / 23.5

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid (pdb code 8d1c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid, PDB code: 8d1c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:26.0 occ:1.00 F12 A:M4F502 0.0 26.0 1.0 C11 A:M4F502 1.4 24.4 1.0 F14 A:M4F502 2.2 24.9 1.0 F13 A:M4F502 2.2 26.3 1.0 O10 A:M4F502 2.2 23.2 1.0 CE1 A:PHE182 3.5 24.9 1.0 C03 A:M4F502 3.5 24.0 1.0 CG2 A:VAL295 3.6 24.3 1.0 CG1 A:VAL295 3.7 25.1 1.0 C4A A:HEM501 3.9 23.8 1.0 C3A A:HEM501 3.9 23.3 1.0 CZ A:PHE182 4.1 24.2 1.0 C2A A:HEM501 4.1 24.7 1.0 NA A:HEM501 4.1 23.4 1.0 O A:HOH613 4.2 24.4 1.0 CB A:VAL295 4.2 23.8 1.0 H021 A:M4F502 4.2 27.8 1.0 C1A A:HEM501 4.3 23.9 1.0 H041 A:M4F502 4.3 28.9 1.0 CHB A:HEM501 4.3 23.4 1.0 C02 A:M4F502 4.4 23.1 1.0 CMA A:HEM501 4.4 24.4 1.0 C04 A:M4F502 4.4 24.1 1.0 CBA A:HEM501 4.5 24.3 1.0 CD1 A:PHE182 4.6 23.8 1.0 CD2 A:PHE298 4.6 27.7 1.0 CE2 A:PHE298 4.7 27.5 1.0 CAA A:HEM501 4.9 24.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:26.3 occ:1.00 F13 A:M4F502 0.0 26.3 1.0 C11 A:M4F502 1.4 24.4 1.0 F12 A:M4F502 2.2 26.0 1.0 F14 A:M4F502 2.2 24.9 1.0 O10 A:M4F502 2.3 23.2 1.0 C03 A:M4F502 2.8 24.0 1.0 H041 A:M4F502 2.9 28.9 1.0 C04 A:M4F502 3.1 24.1 1.0 CE2 A:PHE185 3.2 24.3 1.0 CE1 A:PHE182 3.4 24.9 1.0 CZ A:PHE185 3.5 24.2 1.0 C02 A:M4F502 3.9 23.1 1.0 CD2 A:LEU98 4.0 23.6 1.0 CZ A:PHE182 4.1 24.2 1.0 CD2 A:PHE185 4.1 25.3 1.0 H021 A:M4F502 4.2 27.8 1.0 CD1 A:PHE182 4.2 23.8 1.0 C05 A:M4F502 4.3 23.9 1.0 CD1 A:LEU98 4.4 23.4 1.0 CE1 A:PHE185 4.6 25.9 1.0 H051 A:M4F502 4.8 28.7 1.0 C01 A:M4F502 4.9 24.1 1.0 CG A:LEU98 4.9 23.7 1.0 CBA A:HEM501 4.9 24.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:24.9 occ:1.00 F14 A:M4F502 0.0 24.9 1.0 C11 A:M4F502 1.4 24.4 1.0 F12 A:M4F502 2.2 26.0 1.0 F13 A:M4F502 2.2 26.3 1.0 O10 A:M4F502 2.3 23.2 1.0 C03 A:M4F502 2.8 24.0 1.0 H021 A:M4F502 2.8 27.8 1.0 C02 A:M4F502 3.1 23.1 1.0 CBA A:HEM501 3.1 24.3 1.0 CD1 A:LEU98 3.3 23.4 1.0 C1A A:HEM501 3.6 23.9 1.0 C2A A:HEM501 3.6 24.7 1.0 CHA A:HEM501 3.8 23.1 1.0 C04 A:M4F502 3.8 24.1 1.0 CAA A:HEM501 4.0 24.1 1.0 CD2 A:LEU98 4.1 23.6 1.0 NA A:HEM501 4.1 23.4 1.0 C3A A:HEM501 4.1 23.3 1.0 H041 A:M4F502 4.2 28.9 1.0 C01 A:M4F502 4.2 24.1 1.0 C4D A:HEM501 4.3 23.4 1.0 CG A:LEU98 4.3 23.7 1.0 CGA A:HEM501 4.4 24.0 1.0 C4A A:HEM501 4.4 23.8 1.0 O1A A:HEM501 4.6 23.4 1.0 O A:HOH613 4.7 24.4 1.0 H011 A:M4F502 4.7 29.0 1.0 C3D A:HEM501 4.8 23.1 1.0 C05 A:M4F502 4.8 23.9 1.0 ND A:HEM501 4.9 23.7 1.0 C06 A:M4F502 5.0 22.8 1.0 CMA A:HEM501 5.0 24.4 1.0 CE2 A:PHE298 5.0 27.5 1.0

J.H.Z.Lee, M.N.Podgorski, M.Moir, A.R.Gee, S.G.Bell. Selective Oxidations Using A Cytochrome P450 Enzyme Variant Driven with Surrogate Oxygen Donors and Light. Chemistry V. 28 01366 2022.
ISSN: ISSN 0947-6539
PubMed: 35712785
DOI: 10.1002/CHEM.202201366