Chlorine in PDB 6net: Fad-Dependent Monooxygenase Tropb From T. Stipitatus Substrate Complex

The structure of Fad-Dependent Monooxygenase Tropb From T. Stipitatus Substrate Complex, PDB code: 6net 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)	45.96 / 2.25
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.405, 183.834, 164.234, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 24

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

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


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 Substrate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:73.4 occ:1.00 H A:GLY334 2.4 63.0 1.0 HA A:PRO329 2.5 50.0 1.0 O A:HOH627 2.8 55.4 1.0 H A:ALA333 2.9 64.2 1.0 O A:HOH640 3.1 48.7 1.0 N A:GLY334 3.1 52.5 1.0 HA3 A:GLY334 3.2 63.8 1.0 CA A:PRO329 3.3 41.7 1.0 H1'2 A:FAD503 3.3 65.7 1.0 HA2 A:GLY332 3.4 73.3 1.0 N A:ALA333 3.4 53.5 1.0 H A:GLY332 3.5 63.5 1.0 H1'1 A:FAD503 3.5 65.7 1.0 HB3 A:PRO329 3.6 54.5 1.0 N10 A:FAD503 3.6 64.9 1.0 CA A:GLY334 3.6 53.2 1.0 C1' A:FAD503 3.7 54.7 1.0 CB A:PRO329 3.8 45.4 1.0 CA A:GLY332 3.9 61.1 1.0 N A:GLY332 3.9 53.0 1.0 HB2 A:PRO329 3.9 54.5 1.0 C A:GLY332 3.9 56.6 1.0 C A:PRO329 3.9 52.5 1.0 HZ A:PHE386 3.9 56.0 1.0 O A:PRO329 4.0 49.6 1.0 C10 A:FAD503 4.0 59.3 1.0 O A:VAL328 4.0 55.6 1.0 C9A A:FAD503 4.1 70.3 1.0 HA2 A:GLY334 4.1 63.8 1.0 C A:ALA333 4.2 61.4 1.0 N1 A:FAD503 4.2 54.4 1.0 H9 A:FAD503 4.2 70.9 1.0 HE2 A:PHE386 4.3 59.0 1.0 N A:PRO329 4.4 55.8 1.0 CA A:ALA333 4.4 60.6 1.0 C9 A:FAD503 4.4 59.1 1.0 C A:VAL328 4.5 50.7 1.0 HB3 A:ALA327 4.6 55.6 1.0 H A:HIS331 4.6 73.5 1.0 H A:ALA335 4.7 60.7 1.0 CZ A:PHE386 4.7 46.7 1.0 C4X A:FAD503 4.7 62.7 1.0 C5X A:FAD503 4.8 65.7 1.0 O A:GLY332 4.8 60.0 1.0 HA3 A:GLY332 4.8 73.3 1.0 N A:HIS330 4.8 55.5 1.0 C A:HIS331 4.9 56.2 1.0 HA A:ALA333 4.9 72.7 1.0 C A:GLY334 4.9 52.0 1.0 CE2 A:PHE386 4.9 49.2 1.0 O A:ALA327 4.9 47.7 1.0 HB2 A:HIS331 5.0 75.0 1.0

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


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 Substrate Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2204 b:87.0 occ:1.00 H B:GLY334 2.2 56.0 1.0 HA B:PRO329 2.4 48.1 1.0 HA3 B:GLY334 3.0 52.4 1.0 N B:GLY334 3.0 46.7 1.0 O2 B:FAD2203 3.0 65.8 0.5 O B:HOH2350 3.3 43.3 1.0 CA B:PRO329 3.3 40.1 1.0 H B:ALA333 3.3 54.2 1.0 H1'2 B:FAD2203 3.4 67.3 0.5 H1'1 B:FAD2203 3.4 67.3 0.5 N10 B:FAD2203 3.4 65.6 0.5 HA2 B:GLY332 3.5 72.5 1.0 CA B:GLY334 3.5 43.7 1.0 C1' B:FAD2203 3.6 56.1 0.5 HB3 B:PRO329 3.6 61.2 1.0 C10 B:FAD2203 3.6 62.8 0.5 N B:ALA333 3.7 45.2 1.0 H B:GLY332 3.7 69.3 1.0 CB B:PRO329 3.8 51.0 1.0 HB2 B:PRO329 3.8 61.2 1.0 N1 B:FAD2203 3.9 54.4 0.5 C9A B:FAD2203 3.9 68.3 0.5 C2 B:FAD2203 3.9 68.5 0.5 C B:PRO329 3.9 48.1 1.0 C B:GLY332 4.0 56.9 1.0 CA B:GLY332 4.0 60.4 1.0 HZ B:PHE386 4.0 39.3 1.0 HA2 B:GLY334 4.0 52.4 1.0 O B:PRO329 4.0 56.5 1.0 O B:VAL328 4.1 43.9 1.0 N B:GLY332 4.1 57.8 1.0 C B:ALA333 4.1 49.9 1.0 C4X B:FAD2203 4.2 67.8 0.5 H B:ALA335 4.3 50.3 1.0 N B:PRO329 4.4 52.7 1.0 H9 B:FAD2203 4.4 80.4 0.5 C9 B:FAD2203 4.5 67.0 0.5 CA B:ALA333 4.5 47.1 1.0 C5X B:FAD2203 4.5 69.0 0.5 HN3 B:FAD2203 4.6 83.3 0.5 C B:VAL328 4.6 42.0 1.0 HE2 B:PHE386 4.6 49.1 1.0 N1 B:FAD2203 4.6 66.8 0.5 N5 B:FAD2203 4.6 69.8 0.5 C2 B:FAD2203 4.7 55.3 0.5 HB3 B:ALA327 4.7 55.3 1.0 C B:GLY334 4.7 45.0 1.0 N3 B:FAD2203 4.7 69.4 0.5 O B:HOH2327 4.7 46.1 1.0 O B:GLY332 4.8 61.3 1.0 N B:ALA335 4.8 41.9 1.0 H B:HIS331 4.8 61.0 1.0 O B:ALA327 4.8 39.7 1.0 N B:HIS330 4.8 43.0 1.0 CZ B:PHE386 4.8 32.7 1.0 HA3 B:GLY332 4.9 72.5 1.0 HA B:ALA333 4.9 56.6 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