Chlorine in PDB 3gts: Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba

The structure of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba, PDB code: 3gts was solved by T.J.Rydel, E.J.Sturman, F.Moshiri, G.R.Brown, Y.Qi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	80.800, 80.800, 159.600, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba (pdb code 3gts). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba, PDB code: 3gts:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.9 occ:1.00 CL1 A:D3M601 0.0 37.9 1.0 C5 A:D3M601 1.7 40.8 1.0 C4 A:D3M601 2.7 40.0 1.0 C6 A:D3M601 2.8 37.9 1.0 O3 A:D3M601 3.1 41.9 1.0 C8 A:D3M601 3.6 41.1 1.0 CD1 A:ILE232 4.0 43.8 1.0 C3 A:D3M601 4.0 38.6 1.0 C1 A:D3M601 4.1 37.8 1.0 CB A:ALA161 4.2 41.3 1.0 CZ2 A:TRP285 4.6 50.1 1.0 CD2 A:LEU158 4.6 43.0 1.0 C2 A:D3M601 4.6 37.4 1.0 CB A:LEU158 4.7 40.5 1.0 CH2 A:TRP285 4.7 50.9 1.0 CG1 A:ILE232 4.8 44.4 1.0 ND2 A:ASN218 4.8 52.0 1.0 O A:LEU158 4.8 41.6 1.0 CG A:ASN218 4.9 51.7 1.0 CD1 A:LEU158 4.9 41.1 1.0 CG A:LEU158 5.0 41.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:29.9 occ:1.00 CL2 A:D3M601 0.0 29.9 1.0 C2 A:D3M601 1.7 37.4 1.0 C3 A:D3M601 2.7 38.6 1.0 C1 A:D3M601 2.8 37.8 1.0 C7 A:D3M601 3.2 34.7 1.0 O1 A:D3M601 3.5 35.3 1.0 NE1 A:TRP285 3.6 51.6 1.0 O2 A:D3M601 3.8 34.6 1.0 CD1 A:TRP285 3.8 50.3 1.0 O A:HOH847 3.9 48.1 1.0 CD2 A:LEU282 4.0 52.5 1.0 C4 A:D3M601 4.0 40.0 1.0 C6 A:D3M601 4.1 37.9 1.0 CZ A:PHE206 4.2 49.8 1.0 OG A:SER247 4.4 40.7 1.0 CE2 A:TRP285 4.4 50.3 1.0 O A:HOH707 4.5 35.1 1.0 C5 A:D3M601 4.6 40.8 1.0 CG A:TRP285 4.6 49.4 1.0 CE2 A:PHE206 4.8 50.6 1.0 CB A:SER247 4.8 40.7 1.0 CD2 A:LEU202 4.8 46.9 1.0 OG A:SER267 4.9 34.9 1.0 CB A:SER267 4.9 34.2 1.0 CD2 A:TRP285 5.0 49.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:47.2 occ:1.00 CL1 B:D3M601 0.0 47.2 1.0 C5 B:D3M601 1.7 49.5 1.0 C4 B:D3M601 2.7 50.2 1.0 C6 B:D3M601 2.8 49.5 1.0 O3 B:D3M601 3.1 51.3 1.0 C8 B:D3M601 3.5 50.8 1.0 ND2 B:ASN218 3.7 67.8 1.0 CD1 B:ILE232 3.9 54.9 1.0 C3 B:D3M601 4.0 50.6 1.0 C1 B:D3M601 4.1 50.1 1.0 CD2 B:LEU158 4.1 56.1 1.0 CB B:LEU158 4.4 56.6 1.0 CD1 B:LEU158 4.4 56.9 1.0 CG B:LEU158 4.6 56.9 1.0 C2 B:D3M601 4.6 49.5 1.0 CB B:ALA161 4.7 65.5 1.0 CZ2 B:TRP285 4.8 57.4 1.0 CG B:ASN218 4.8 67.5 1.0 CG1 B:ILE232 4.8 53.8 1.0 O B:LEU158 4.8 60.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:45.3 occ:1.00 CL2 B:D3M601 0.0 45.3 1.0 C2 B:D3M601 1.7 49.5 1.0 C3 B:D3M601 2.7 50.6 1.0 C1 B:D3M601 2.8 50.1 1.0 C7 B:D3M601 3.2 49.4 1.0 O1 B:D3M601 3.6 48.9 1.0 NE1 B:TRP285 3.6 57.3 1.0 O2 B:D3M601 3.7 47.4 1.0 O B:HOH888 3.7 54.3 1.0 CD1 B:TRP285 3.8 56.5 1.0 CD2 B:LEU282 3.9 61.7 1.0 C4 B:D3M601 4.0 50.2 1.0 C6 B:D3M601 4.1 49.5 1.0 CZ B:PHE206 4.2 87.1 1.0 CE2 B:TRP285 4.3 57.1 1.0 OG B:SER247 4.4 55.2 1.0 CG B:TRP285 4.5 56.2 1.0 CD2 B:LEU202 4.5 78.6 1.0 O B:HOH711 4.5 38.8 1.0 C5 B:D3M601 4.6 49.5 1.0 CG1 B:ILE232 4.7 53.8 1.0 CD2 B:TRP285 4.8 56.1 1.0 CE1 B:PHE206 4.9 87.2 1.0

R.L.D'ordine, T.J.Rydel, M.J.Storek, E.J.Sturman, F.Moshiri, R.K.Bartlett, G.R.Brown, R.J.Eilers, C.Dart, Y.Qi, S.Flasinski, S.J.Franklin. Dicamba Monooxygenase: Structural Insights Into A Dynamic Rieske Oxygenase That Catalyzes An Exocyclic Monooxygenation. J.Mol.Biol. V. 392 481 2009.
ISSN: ISSN 0022-2836
PubMed: 19616009
DOI: 10.1016/J.JMB.2009.07.022