Chlorine in PDB 6nev: Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant

The structure of Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant, PDB code: 6nev was solved by A.Rodriguez Benitez, S.E.Tweedy, S.A.Baker Dockrey, A.L.Lukowski, T.Wymore, D.Khare, B.A.Palfey, J.L.Smith, A.R.H.Narayan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.259, 184.508, 163.257, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.3

The binding sites of Chlorine atom in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant (pdb code 6nev). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant, PDB code: 6nev:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:57.3 occ:1.00 N A:GLY334 3.1 52.2 1.0 CA A:PRO329 3.3 55.2 1.0 N10 A:FAD501 3.3 47.8 1.0 C1' A:FAD501 3.5 46.5 1.0 N A:ALA333 3.5 50.6 1.0 CA A:GLY334 3.6 48.7 1.0 CB A:PRO329 3.6 53.5 1.0 C10 A:FAD501 3.7 53.3 1.0 C9A A:FAD501 3.7 50.1 1.0 N A:GLY332 3.8 54.7 1.0 CA A:GLY332 3.8 57.8 1.0 C A:PRO329 3.9 54.7 1.0 C A:GLY332 4.0 56.4 1.0 N1 A:FAD501 4.1 53.7 1.0 O A:PRO329 4.2 59.7 1.0 C9 A:FAD501 4.2 50.1 1.0 C A:ALA333 4.2 55.3 1.0 O A:VAL328 4.3 56.8 1.0 N A:PRO329 4.4 55.4 1.0 C4X A:FAD501 4.4 50.5 1.0 C5X A:FAD501 4.4 52.0 1.0 CA A:ALA333 4.4 51.8 1.0 C A:VAL328 4.7 52.4 1.0 N5 A:FAD501 4.7 49.3 1.0 CZ A:PHE386 4.8 49.9 1.0 N A:HIS330 4.8 56.3 1.0 C A:HIS331 4.8 56.0 1.0 C A:GLY334 4.9 54.6 1.0

Chlorine binding site 2 out of 2 in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fad-Dependent Monooxygenase Tropb From T. Stipitatus Y239F Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:56.7 occ:1.00 O B:HOH652 3.1 45.4 1.0 N B:GLY334 3.1 43.8 1.0 O B:HOH644 3.2 45.0 1.0 N10 B:FAD501 3.2 52.1 1.0 CA B:PRO329 3.3 43.9 1.0 N B:ALA333 3.4 54.1 1.0 C10 B:FAD501 3.4 53.3 1.0 C1' B:FAD501 3.6 50.1 1.0 CB B:PRO329 3.6 42.5 1.0 CA B:GLY332 3.7 53.0 1.0 N B:GLY332 3.7 58.3 1.0 C9A B:FAD501 3.8 51.4 1.0 CA B:GLY334 3.8 42.7 1.0 N1 B:FAD501 3.8 51.1 1.0 C B:GLY332 3.8 59.5 1.0 C4X B:FAD501 4.0 58.0 1.0 C B:PRO329 4.0 49.0 1.0 O B:PRO329 4.2 55.0 1.0 C B:ALA333 4.2 49.8 1.0 O B:VAL328 4.2 49.0 1.0 C5X B:FAD501 4.3 50.6 1.0 CA B:ALA333 4.4 47.2 1.0 N5 B:FAD501 4.4 57.0 1.0 C9 B:FAD501 4.4 53.7 1.0 N B:PRO329 4.5 56.5 1.0 C2 B:FAD501 4.6 52.8 1.0 C B:HIS331 4.7 51.8 1.0 C B:VAL328 4.7 51.2 1.0 C4 B:FAD501 4.8 51.5 1.0 O B:GLY332 4.9 59.4 1.0 N B:HIS330 4.9 49.2 1.0 CZ B:PHE386 4.9 40.3 1.0 C B:GLY334 4.9 47.1 1.0 N B:HIS331 5.0 48.1 1.0

A.Rodriguez Benitez, S.E.Tweedy, S.A.Baker Dockrey, A.L.Lukowski, T.Wymore, D.Khare, C.L.Brooks 3Rd, B.A.Palfey, J.L.Smith, A.R.H.Narayan. Structural Basis For Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization. Acs Catalysis V. 9 3633 2019.
ISSN: ESSN 2155-5435
PubMed: 31346489
DOI: 10.1021/ACSCATAL.8B04575