Chlorine in PDB 6neu: Fad-Dependent Monooxygenase Tropb From T. Stipitatus R206Q Variant

The structure of Fad-Dependent Monooxygenase Tropb From T. Stipitatus R206Q Variant, PDB code: 6neu was solved by A.Rodriguez Benitez, S.E.Tweedy, S.A.Baker Dockrey, A.L.Lukowski, T.Wymore, D.Khare, C.L.Brooks, 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)	46.91 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.801, 184.173, 163.520, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 25.1

The binding sites of Chlorine atom in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus R206Q Variant (pdb code 6neu). 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 R206Q Variant, PDB code: 6neu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus R206Q 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 R206Q Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:46.2 occ:1.00 H A:GLY334 2.3 53.7 1.0 HA A:PRO329 2.5 52.7 1.0 H A:ALA333 2.9 55.0 1.0 N A:GLY334 3.1 44.7 1.0 H1'2 A:FAD501 3.1 42.7 1.0 O A:HOH643 3.1 42.6 1.0 HA3 A:GLY334 3.2 50.0 1.0 N10 A:FAD501 3.2 40.3 1.0 HA2 A:GLY332 3.3 68.9 1.0 HB3 A:PRO329 3.4 58.7 1.0 CA A:PRO329 3.4 44.0 1.0 C1' A:FAD501 3.4 35.6 1.0 H A:GLY332 3.4 58.7 1.0 H1'1 A:FAD501 3.4 42.7 1.0 N A:ALA333 3.5 45.8 1.0 C10 A:FAD501 3.5 45.2 1.0 CA A:GLY334 3.6 41.6 1.0 C9A A:FAD501 3.6 34.1 1.0 CB A:PRO329 3.7 48.9 1.0 HB2 A:PRO329 3.7 58.7 1.0 CA A:GLY332 3.9 57.4 1.0 N1 A:FAD501 3.9 41.6 1.0 N A:GLY332 3.9 48.9 1.0 HZ A:PHE386 4.0 45.9 1.0 C A:GLY332 4.0 50.7 1.0 HA2 A:GLY334 4.1 50.0 1.0 C A:PRO329 4.1 44.1 1.0 C9 A:FAD501 4.1 47.9 1.0 H9 A:FAD501 4.1 57.5 1.0 C A:ALA333 4.1 46.3 1.0 O A:VAL328 4.2 45.9 1.0 C4X A:FAD501 4.2 45.9 1.0 O A:PRO329 4.3 49.6 1.0 C5X A:FAD501 4.3 44.7 1.0 CA A:ALA333 4.4 45.0 1.0 N A:PRO329 4.4 54.0 1.0 HB3 A:ALA327 4.5 46.0 1.0 H A:HIS331 4.6 65.1 1.0 N5 A:FAD501 4.6 43.2 1.0 H A:ALA335 4.6 43.1 1.0 C A:VAL328 4.6 44.1 1.0 HE2 A:PHE386 4.7 45.8 1.0 HA3 A:GLY332 4.8 68.9 1.0 CZ A:PHE386 4.8 38.2 1.0 C2 A:FAD501 4.8 45.7 1.0 C A:GLY334 4.9 49.3 1.0 C2' A:FAD501 5.0 44.0 1.0 HA A:ALA333 5.0 54.0 1.0 N A:HIS330 5.0 52.1 1.0 C A:HIS331 5.0 49.8 1.0

Chlorine binding site 2 out of 2 in the Fad-Dependent Monooxygenase Tropb From T. Stipitatus R206Q 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 R206Q Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:47.2 occ:1.00 H B:GLY334 2.3 43.6 1.0 HA B:PRO329 2.6 40.4 1.0 H B:ALA333 2.7 52.4 1.0 O B:HOH652 2.9 38.8 1.0 H1'2 B:FAD501 3.1 47.1 1.0 O B:HOH659 3.1 33.6 1.0 N B:GLY334 3.1 36.3 1.0 HA2 B:GLY332 3.1 62.0 1.0 N10 B:FAD501 3.2 42.4 1.0 HA3 B:GLY334 3.3 46.1 1.0 H B:GLY332 3.3 61.7 1.0 N B:ALA333 3.4 43.6 1.0 HB3 B:PRO329 3.4 45.6 1.0 CA B:PRO329 3.4 33.6 1.0 C10 B:FAD501 3.4 42.8 1.0 C1' B:FAD501 3.5 39.3 1.0 H1'1 B:FAD501 3.6 47.1 1.0 HB2 B:PRO329 3.6 45.6 1.0 CB B:PRO329 3.7 38.0 1.0 CA B:GLY332 3.7 51.6 1.0 CA B:GLY334 3.7 38.4 1.0 C9A B:FAD501 3.7 49.9 1.0 N B:GLY332 3.7 51.4 1.0 N1 B:FAD501 3.8 43.0 1.0 C B:GLY332 3.9 47.2 1.0 HZ B:PHE386 4.0 45.1 1.0 C4X B:FAD501 4.1 51.8 1.0 C B:PRO329 4.1 41.1 1.0 C B:ALA333 4.2 39.2 1.0 HA2 B:GLY334 4.3 46.1 1.0 C5X B:FAD501 4.3 42.3 1.0 O B:VAL328 4.3 33.5 1.0 C9 B:FAD501 4.3 50.5 1.0 CA B:ALA333 4.4 38.8 1.0 O B:PRO329 4.4 46.0 1.0 H9 B:FAD501 4.4 60.6 1.0 H B:ALA335 4.5 43.2 1.0 H B:HIS331 4.5 49.5 1.0 N5 B:FAD501 4.5 40.7 1.0 N B:PRO329 4.5 48.5 1.0 HA3 B:GLY332 4.6 62.0 1.0 C2 B:FAD501 4.6 42.2 1.0 HB3 B:ALA327 4.7 47.5 1.0 HE2 B:PHE386 4.7 45.7 1.0 C B:VAL328 4.8 41.4 1.0 C B:HIS331 4.8 45.1 1.0 CZ B:PHE386 4.8 37.6 1.0 O B:HOH643 4.8 43.0 1.0 C B:GLY334 4.9 36.0 1.0 C4 B:FAD501 4.9 32.7 1.0 HA B:ALA333 4.9 46.5 1.0 N B:HIS330 4.9 40.6 1.0 C2' B:FAD501 4.9 43.2 1.0 N B:ALA335 5.0 36.0 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