Fluorine in PDB 9hke: Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine

The structure of Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine, PDB code: 9hke was solved by H.G.Smith, M.J.Beech, M.D.Allen, A.J.M.Farley, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.70 / 1.90
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.662, 97.662, 168.02, 90, 90, 120
R / Rfree (%)	18.2 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine (pdb code 9hke). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine, PDB code: 9hke:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


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 Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:46.6 occ:0.64 F1 A:TFP403 0.0 46.6 0.6 F1 A:TFP403 0.1 46.3 0.4 C21 A:TFP403 1.4 41.4 0.6 C21 A:TFP403 1.4 41.3 0.4 F2 A:TFP403 2.1 44.1 0.6 F3 A:TFP403 2.1 40.1 0.6 F2 A:TFP403 2.2 43.9 0.4 F3 A:TFP403 2.2 39.9 0.4 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.5 39.3 0.4 C6 A:TFP403 2.8 38.0 0.6 C6 A:TFP403 2.9 38.0 0.4 C19 A:TFP403 3.1 36.5 0.4 C18 A:TFP403 3.3 39.4 0.4 C17 A:TFP403 3.4 36.8 0.6 O A:HOH579 3.5 42.3 1.0 CD A:ARG213 3.6 40.1 1.0 C2 A:TFP403 3.6 37.6 0.6 C2 A:TFP403 3.7 37.6 0.4 C16 A:TFP403 3.9 45.2 0.6 NH1 A:ARG213 4.1 46.1 1.0 CG A:ARG213 4.2 33.3 1.0 C5 A:TFP403 4.2 39.9 0.6 C5 A:TFP403 4.3 39.7 0.4 CB A:ARG213 4.4 28.2 1.0 NE A:ARG213 4.4 46.5 1.0 N2 A:TFP403 4.6 42.8 0.4 N3 A:TFP403 4.6 50.2 0.6 CZ A:ARG213 4.7 59.5 1.0 N2 A:TFP403 4.7 43.3 0.6 C3 A:TFP403 4.7 34.9 0.6 O A:HOH757 4.8 31.3 1.0 C3 A:TFP403 4.8 35.0 0.4 N3 A:TFP403 4.8 36.3 0.4 C15 A:TFP403 4.9 38.0 0.4 C4 A:TFP403 5.0 37.1 0.6 C14 A:TFP403 5.0 41.4 0.4 C14 A:TFP403 5.0 36.2 0.6

Fluorine binding site 2 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


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 Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:46.3 occ:0.37 F1 A:TFP403 0.0 46.3 0.4 F1 A:TFP403 0.1 46.6 0.6 C21 A:TFP403 1.3 41.4 0.6 C21 A:TFP403 1.4 41.3 0.4 F3 A:TFP403 2.0 40.1 0.6 F2 A:TFP403 2.1 44.1 0.6 F3 A:TFP403 2.1 39.9 0.4 F2 A:TFP403 2.1 43.9 0.4 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.4 39.3 0.4 C6 A:TFP403 2.8 38.0 0.6 C6 A:TFP403 2.9 38.0 0.4 C19 A:TFP403 3.2 36.5 0.4 C18 A:TFP403 3.4 39.4 0.4 C17 A:TFP403 3.4 36.8 0.6 C2 A:TFP403 3.6 37.6 0.6 CD A:ARG213 3.6 40.1 1.0 O A:HOH579 3.6 42.3 1.0 C2 A:TFP403 3.6 37.6 0.4 C16 A:TFP403 3.9 45.2 0.6 NH1 A:ARG213 4.1 46.1 1.0 CG A:ARG213 4.1 33.3 1.0 C5 A:TFP403 4.2 39.9 0.6 C5 A:TFP403 4.3 39.7 0.4 CB A:ARG213 4.3 28.2 1.0 NE A:ARG213 4.5 46.5 1.0 N3 A:TFP403 4.6 50.2 0.6 N2 A:TFP403 4.6 42.8 0.4 CZ A:ARG213 4.7 59.5 1.0 C3 A:TFP403 4.7 34.9 0.6 N2 A:TFP403 4.7 43.3 0.6 C3 A:TFP403 4.8 35.0 0.4 O A:HOH757 4.8 31.3 1.0 N3 A:TFP403 4.9 36.3 0.4 C4 A:TFP403 5.0 37.1 0.6 CB A:PHE224 5.0 27.0 1.0 O A:ALA225 5.0 23.2 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


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 Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:44.1 occ:0.64 F2 A:TFP403 0.0 44.1 0.6 F2 A:TFP403 0.1 43.9 0.4 C21 A:TFP403 1.3 41.4 0.6 C21 A:TFP403 1.3 41.3 0.4 F1 A:TFP403 2.1 46.3 0.4 F1 A:TFP403 2.1 46.6 0.6 F3 A:TFP403 2.2 40.1 0.6 F3 A:TFP403 2.2 39.9 0.4 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.4 39.3 0.4 C2 A:TFP403 2.8 37.6 0.4 C2 A:TFP403 2.8 37.6 0.6 O A:HOH579 3.0 42.3 1.0 CG A:ARG213 3.2 33.3 1.0 O A:ALA225 3.3 23.2 1.0 CD A:ARG213 3.4 40.1 1.0 CB A:ARG213 3.6 28.2 1.0 C A:ALA225 3.6 27.1 1.0 C6 A:TFP403 3.6 38.0 0.6 CB A:ASN226 3.6 25.1 1.0 C6 A:TFP403 3.6 38.0 0.4 N A:ASN226 3.8 25.9 1.0 O A:HOH757 3.8 31.3 1.0 CA A:ASN226 3.9 24.1 1.0 C3 A:TFP403 4.2 35.0 0.4 C3 A:TFP403 4.2 34.9 0.6 N A:ALA225 4.4 21.4 1.0 CG A:ASN226 4.5 32.6 1.0 CA A:ALA225 4.5 24.6 1.0 CA A:ARG213 4.6 34.4 1.0 ND2 A:ASN226 4.7 34.1 1.0 NE A:ARG213 4.7 46.5 1.0 C5 A:TFP403 4.8 39.9 0.6 C5 A:TFP403 4.8 39.7 0.4 C4 A:TFP403 5.0 37.1 0.6 C4 A:TFP403 5.0 37.0 0.4

Fluorine binding site 4 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


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 Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:43.9 occ:0.37 F2 A:TFP403 0.0 43.9 0.4 F2 A:TFP403 0.1 44.1 0.6 C21 A:TFP403 1.3 41.3 0.4 C21 A:TFP403 1.3 41.4 0.6 F3 A:TFP403 2.1 40.1 0.6 F1 A:TFP403 2.1 46.3 0.4 F3 A:TFP403 2.2 39.9 0.4 F1 A:TFP403 2.2 46.6 0.6 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.4 39.3 0.4 C2 A:TFP403 2.8 37.6 0.4 C2 A:TFP403 2.8 37.6 0.6 O A:HOH579 3.1 42.3 1.0 CG A:ARG213 3.2 33.3 1.0 O A:ALA225 3.2 23.2 1.0 CD A:ARG213 3.4 40.1 1.0 C A:ALA225 3.5 27.1 1.0 CB A:ARG213 3.5 28.2 1.0 CB A:ASN226 3.6 25.1 1.0 C6 A:TFP403 3.6 38.0 0.6 C6 A:TFP403 3.6 38.0 0.4 N A:ASN226 3.7 25.9 1.0 CA A:ASN226 3.9 24.1 1.0 O A:HOH757 3.9 31.3 1.0 C3 A:TFP403 4.2 35.0 0.4 C3 A:TFP403 4.2 34.9 0.6 N A:ALA225 4.3 21.4 1.0 CA A:ALA225 4.4 24.6 1.0 CA A:ARG213 4.5 34.4 1.0 CG A:ASN226 4.5 32.6 1.0 NE A:ARG213 4.7 46.5 1.0 ND2 A:ASN226 4.7 34.1 1.0 C5 A:TFP403 4.8 39.9 0.6 C5 A:TFP403 4.8 39.7 0.4 C4 A:TFP403 5.0 37.1 0.6 C4 A:TFP403 5.0 37.0 0.4 N A:LEU214 5.0 23.8 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:40.1 occ:0.64 F3 A:TFP403 0.0 40.1 0.6 F3 A:TFP403 0.1 39.9 0.4 C21 A:TFP403 1.3 41.3 0.4 C21 A:TFP403 1.4 41.4 0.6 F1 A:TFP403 2.0 46.3 0.4 F2 A:TFP403 2.1 43.9 0.4 F1 A:TFP403 2.1 46.6 0.6 F2 A:TFP403 2.2 44.1 0.6 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.4 39.3 0.4 C2 A:TFP403 3.2 37.6 0.6 C6 A:TFP403 3.2 38.0 0.6 C6 A:TFP403 3.2 38.0 0.4 C2 A:TFP403 3.3 37.6 0.4 O A:ALA225 3.6 23.2 1.0 CB A:PHE224 3.6 27.0 1.0 N A:ALA225 3.7 21.4 1.0 O A:LEU214 3.8 27.6 1.0 CB A:ARG213 3.8 28.2 1.0 CG A:MET215 4.0 50.1 1.0 C A:ALA225 4.1 27.1 1.0 CA A:PHE224 4.2 24.4 1.0 CG A:ARG213 4.2 33.3 1.0 C A:PHE224 4.3 23.8 1.0 C17 A:TFP403 4.3 36.8 0.6 CD A:ARG213 4.4 40.1 1.0 C3 A:TFP403 4.4 34.9 0.6 N A:LEU214 4.4 23.8 1.0 CD1 A:PHE224 4.4 44.9 1.0 C16 A:TFP403 4.5 45.2 0.6 C5 A:TFP403 4.5 39.9 0.6 CA A:ALA225 4.5 24.6 1.0 C3 A:TFP403 4.5 35.0 0.4 CG A:PHE224 4.5 32.2 1.0 C5 A:TFP403 4.5 39.7 0.4 C A:LEU214 4.6 28.2 1.0 SD A:MET215 4.6 45.8 1.0 CA A:ARG213 4.8 34.4 1.0 N A:ASN226 4.9 25.9 1.0 C4 A:TFP403 4.9 37.1 0.6 O A:HOH579 4.9 42.3 1.0 C A:ARG213 5.0 30.1 1.0 C4 A:TFP403 5.0 37.0 0.4

Fluorine binding site 6 out of 6 in the Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Flavin-Dependent Monooxygenase Tet(X4) in Complex with Trifluoperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:39.9 occ:0.37 F3 A:TFP403 0.0 39.9 0.4 F3 A:TFP403 0.1 40.1 0.6 C21 A:TFP403 1.4 41.3 0.4 C21 A:TFP403 1.4 41.4 0.6 F1 A:TFP403 2.1 46.3 0.4 F2 A:TFP403 2.2 43.9 0.4 F2 A:TFP403 2.2 44.1 0.6 F1 A:TFP403 2.2 46.6 0.6 C1 A:TFP403 2.4 39.3 0.6 C1 A:TFP403 2.4 39.3 0.4 C2 A:TFP403 3.1 37.6 0.6 C6 A:TFP403 3.2 38.0 0.6 C6 A:TFP403 3.2 38.0 0.4 C2 A:TFP403 3.2 37.6 0.4 O A:ALA225 3.5 23.2 1.0 CB A:PHE224 3.5 27.0 1.0 N A:ALA225 3.6 21.4 1.0 O A:LEU214 3.7 27.6 1.0 CB A:ARG213 3.9 28.2 1.0 CG A:MET215 4.0 50.1 1.0 C A:ALA225 4.0 27.1 1.0 CA A:PHE224 4.1 24.4 1.0 C A:PHE224 4.2 23.8 1.0 CG A:ARG213 4.3 33.3 1.0 C3 A:TFP403 4.3 34.9 0.6 C17 A:TFP403 4.4 36.8 0.6 CD1 A:PHE224 4.4 44.9 1.0 N A:LEU214 4.4 23.8 1.0 CA A:ALA225 4.4 24.6 1.0 CG A:PHE224 4.4 32.2 1.0 C3 A:TFP403 4.4 35.0 0.4 C5 A:TFP403 4.5 39.9 0.6 C5 A:TFP403 4.5 39.7 0.4 C A:LEU214 4.5 28.2 1.0 CD A:ARG213 4.5 40.1 1.0 C16 A:TFP403 4.5 45.2 0.6 SD A:MET215 4.6 45.8 1.0 CA A:ARG213 4.8 34.4 1.0 N A:ASN226 4.8 25.9 1.0 C4 A:TFP403 4.9 37.1 0.6 C4 A:TFP403 4.9 37.0 0.4 C A:ARG213 5.0 30.1 1.0

M.J.Beech, E.C.Toma, H.G.Smith, M.M.Trush, J.H.J.Ang, M.Y.Wong, C.H.J.Wong, H.S.Ali, Z.Butt, V.Goel, F.Duarte, A.J.M.Farley, T.R.Walsh, C.J.Schofield. Binding Assays Enable Discovery of Tet(X) Inhibitors That Combat Tetracycline Destructase Resistance. Chem Sci 2025.
ISSN: ISSN 2041-6520
PubMed: 40342919
DOI: 10.1039/D5SC00964B