Fluorine in PDB 8ewn: Crystal Structure of CYP3A4 Bound to An Inhibitor

All present enzymatic activity of Crystal Structure of CYP3A4 Bound to An Inhibitor:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Crystal Structure of CYP3A4 Bound to An Inhibitor, PDB code: 8ewn was solved by I.F.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.39 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.52, 99.291, 125.399, 90, 90, 90
R / Rfree (%)	23.7 / 25.7

The structure of Crystal Structure of CYP3A4 Bound to An Inhibitor also contains other interesting chemical elements:

Iridium	(Ir)	1 atom
Iron	(Fe)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of CYP3A4 Bound to An Inhibitor (pdb code 8ewn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of CYP3A4 Bound to An Inhibitor, PDB code: 8ewn:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of CYP3A4 Bound to An Inhibitor


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 CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:162.1 occ:1.00 F08 A:X1O602 0.0 162.1 1.0 C04 A:X1O602 1.4 161.9 1.0 C01 A:X1O602 2.4 163.9 1.0 C05 A:X1O602 2.4 154.0 1.0 C02 A:X1O602 3.7 157.7 1.0 C03 A:X1O602 3.7 167.5 1.0 C06 A:X1O602 4.2 166.5 1.0 CD2 A:PHE108 4.3 111.8 1.0 CE2 A:PHE108 4.6 113.2 1.0 OE1 A:GLU374 4.6 73.5 1.0 C23 A:X1O602 4.7 168.4 1.0 F10 A:X1O602 4.7 159.6 1.0 N27 A:X1O602 4.8 168.0 1.0 C28 A:X1O602 4.8 166.8 1.0 C20 A:X1O602 4.9 169.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CYP3A4 Bound to An Inhibitor


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 CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:159.6 occ:1.00 F10 A:X1O602 0.0 159.6 1.0 C02 A:X1O602 1.3 157.7 1.0 C05 A:X1O602 2.4 154.0 1.0 C06 A:X1O602 2.4 166.5 1.0 C13 A:X1O602 2.8 164.2 1.0 C09 A:X1O602 2.9 168.7 1.0 CE1 A:PHE220 3.0 133.1 1.0 CD1 A:PHE108 3.1 119.8 1.0 CD1 A:PHE220 3.2 130.6 1.0 CE1 A:PHE108 3.3 121.8 1.0 CG A:PHE108 3.3 116.3 1.0 CZ A:PHE220 3.4 136.4 1.0 CD2 A:PHE108 3.6 111.8 1.0 CZ A:PHE108 3.6 115.1 1.0 C04 A:X1O602 3.6 161.9 1.0 C03 A:X1O602 3.7 167.5 1.0 CG A:PHE220 3.7 134.3 1.0 CE2 A:PHE108 3.8 113.2 1.0 CE2 A:PHE220 3.9 136.0 1.0 CD1 A:ILE223 3.9 122.7 1.0 CB A:PHE108 4.0 114.5 1.0 CD2 A:PHE220 4.0 135.6 1.0 C01 A:X1O602 4.1 163.9 1.0 C14 A:X1O602 4.2 162.8 1.0 N12 A:X1O602 4.3 171.7 1.0 C32 A:X1O602 4.6 173.0 1.0 C19 A:X1O602 4.6 165.9 1.0 CB A:PHE220 4.7 129.4 1.0 F08 A:X1O602 4.7 162.1 1.0 C17 A:X1O602 4.8 169.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CYP3A4 Bound to An Inhibitor


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 CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:165.0 occ:1.00 F24 A:X1O602 0.0 165.0 1.0 C21 A:X1O602 1.4 163.2 1.0 C18 A:X1O602 2.3 157.7 1.0 C20 A:X1O602 2.4 169.3 1.0 C28 A:X1O602 2.9 166.8 1.0 C23 A:X1O602 3.0 168.4 1.0 C22 A:X1O602 3.6 160.4 1.0 C17 A:X1O602 3.7 169.8 1.0 CG1 A:ILE120 3.7 85.7 1.0 CD1 A:ILE120 4.0 92.5 1.0 C19 A:X1O602 4.1 165.9 1.0 C29 A:X1O602 4.2 163.4 1.0 N27 A:X1O602 4.3 168.0 1.0 F25 A:X1O602 4.7 150.3 1.0 C01 A:X1O602 4.7 163.9 1.0 C03 A:X1O602 4.9 167.5 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CYP3A4 Bound to An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:150.3 occ:1.00 F25 A:X1O602 0.0 150.3 1.0 C22 A:X1O602 1.4 160.4 1.0 C19 A:X1O602 2.4 165.9 1.0 C18 A:X1O602 2.4 157.7 1.0 C21 A:X1O602 3.6 163.2 1.0 C17 A:X1O602 3.7 169.8 1.0 CG2 A:VAL240 3.7 137.6 1.0 CA A:GLY109 3.9 107.8 1.0 N A:GLY109 4.0 105.6 1.0 C A:PHE108 4.2 111.6 1.0 O A:PHE108 4.2 115.8 1.0 C20 A:X1O602 4.2 169.3 1.0 O A:PRO110 4.3 112.7 1.0 CE2 A:PHE241 4.3 148.8 1.0 CZ A:PHE241 4.5 148.4 1.0 CB A:PHE108 4.6 114.5 1.0 C A:GLY109 4.6 107.5 1.0 C09 A:X1O602 4.6 168.7 1.0 F24 A:X1O602 4.7 165.0 1.0 C13 A:X1O602 4.7 164.2 1.0 N12 A:X1O602 4.8 171.7 1.0 CG1 A:VAL240 4.8 126.2 1.0 CB A:VAL240 4.9 134.2 1.0 C06 A:X1O602 4.9 166.5 1.0 O A:GLY109 5.0 108.8 1.0 C A:PRO110 5.0 109.3 1.0

M.Denison, J.Ahrens, M.Dunbar, H.Warmahaye, A.Majeed, C.Turro, T.Kocarek, I.F.Sevrioukova, J.Kodanko. Dynamic Ir(III) Photosensors For the Major Human Drug Metabolizing Enzyme Cytochrome P450 3A4 To Be Published.