Chlorine in PDB 6nes: Fad-Dependent Monooxygenase Tropb From T. Stipitatus

The structure of Fad-Dependent Monooxygenase Tropb From T. Stipitatus, PDB code: 6nes 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)	46.43 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.805, 184.494, 164.129, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.5

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

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:36.0 occ:1.00 H A:GLY334 2.3 34.8 1.0 HA A:PRO329 2.5 41.7 1.0 H A:ALA333 2.8 37.8 1.0 N A:GLY334 3.1 29.0 1.0 O A:HOH786 3.1 32.6 1.0 O A:HOH802 3.2 34.2 1.0 H1'2 A:FAD604 3.2 32.0 1.0 H A:GLY332 3.3 40.4 1.0 HA3 A:GLY334 3.3 37.4 1.0 HA2 A:GLY332 3.3 41.6 1.0 N10 A:FAD604 3.4 30.7 1.0 CA A:PRO329 3.4 34.7 1.0 N A:ALA333 3.4 31.5 1.0 HB3 A:PRO329 3.4 40.0 1.0 C1' A:FAD604 3.5 26.6 1.0 H1'1 A:FAD604 3.6 32.0 1.0 C10 A:FAD604 3.6 31.0 1.0 CA A:GLY334 3.7 31.2 1.0 N A:GLY332 3.8 33.6 1.0 CB A:PRO329 3.8 33.3 1.0 CA A:GLY332 3.8 34.6 1.0 C9A A:FAD604 3.8 33.7 1.0 HB2 A:PRO329 3.9 40.0 1.0 C A:GLY332 3.9 33.6 1.0 C A:PRO329 4.0 37.2 1.0 N1 A:FAD604 4.0 33.2 1.0 HZ A:PHE386 4.0 41.4 1.0 O A:PRO329 4.0 36.9 1.0 C A:ALA333 4.2 29.4 1.0 HA2 A:GLY334 4.2 37.4 1.0 C9 A:FAD604 4.3 34.9 1.0 H9 A:FAD604 4.3 41.9 1.0 O A:VAL328 4.3 33.2 1.0 C4X A:FAD604 4.3 34.3 1.0 H A:HIS331 4.3 41.4 1.0 CA A:ALA333 4.4 31.9 1.0 N A:PRO329 4.5 33.1 1.0 C5X A:FAD604 4.5 32.9 1.0 HE2 A:PHE386 4.6 36.0 1.0 H A:ALA335 4.6 33.3 1.0 HB3 A:ALA327 4.7 37.4 1.0 C A:VAL328 4.7 29.6 1.0 N5 A:FAD604 4.7 34.2 1.0 HA3 A:GLY332 4.7 41.6 1.0 C A:HIS331 4.8 34.2 1.0 CZ A:PHE386 4.8 34.4 1.0 N A:HIS330 4.8 34.0 1.0 HA A:ALA333 4.9 38.3 1.0 C2 A:FAD604 4.9 31.4 1.0 O A:GLY332 4.9 34.1 1.0 HB2 A:HIS331 4.9 39.1 1.0 C A:GLY334 5.0 26.6 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:34.8 occ:1.00 H B:GLY334 2.2 32.8 1.0 HA B:PRO329 2.5 30.4 1.0 H B:ALA333 2.8 36.3 1.0 N B:GLY334 3.1 27.3 1.0 O B:HOH732 3.1 33.3 1.0 O B:HOH764 3.2 29.9 1.0 HA2 B:GLY332 3.2 40.7 1.0 H1'2 B:FAD504 3.3 36.3 1.0 HA3 B:GLY334 3.3 33.0 1.0 N B:ALA333 3.3 30.2 1.0 N10 B:FAD504 3.3 31.5 1.0 CA B:PRO329 3.4 25.3 1.0 H B:GLY332 3.4 35.1 1.0 C10 B:FAD504 3.5 31.5 1.0 HB3 B:PRO329 3.5 37.0 1.0 C1' B:FAD504 3.6 30.2 1.0 H1'1 B:FAD504 3.6 36.3 1.0 CA B:GLY334 3.7 27.4 1.0 CA B:GLY332 3.7 33.9 1.0 N B:GLY332 3.7 29.2 1.0 CB B:PRO329 3.8 30.8 1.0 C9A B:FAD504 3.8 33.3 1.0 HB2 B:PRO329 3.8 37.0 1.0 C B:GLY332 3.8 31.7 1.0 C B:PRO329 3.9 29.4 1.0 N1 B:FAD504 3.9 29.2 1.0 O B:PRO329 3.9 33.4 1.0 HZ B:PHE386 4.1 27.4 1.0 C B:ALA333 4.1 26.9 1.0 C4X B:FAD504 4.1 34.3 1.0 HA2 B:GLY334 4.2 33.0 1.0 CA B:ALA333 4.3 26.5 1.0 O B:VAL328 4.3 29.5 1.0 C5X B:FAD504 4.3 33.2 1.0 C9 B:FAD504 4.4 32.6 1.0 H B:HIS331 4.4 37.0 1.0 H9 B:FAD504 4.5 39.2 1.0 N B:PRO329 4.5 28.9 1.0 N5 B:FAD504 4.5 34.1 1.0 H B:ALA335 4.6 31.7 1.0 HA3 B:GLY332 4.7 40.7 1.0 C2 B:FAD504 4.7 30.6 1.0 N B:HIS330 4.8 31.8 1.0 HB3 B:ALA327 4.8 34.4 1.0 C B:VAL328 4.8 29.6 1.0 HA B:ALA333 4.8 31.8 1.0 C B:HIS331 4.8 27.3 1.0 HE2 B:PHE386 4.8 29.6 1.0 O B:GLY332 4.8 35.4 1.0 CZ B:PHE386 4.9 22.8 1.0 C B:GLY334 5.0 27.7 1.0 HB2 B:HIS331 5.0 29.9 1.0 H B:HIS330 5.0 38.2 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