Chlorine in PDB 3gb4: Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt and Dicamba

The structure of Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt and Dicamba, PDB code: 3gb4 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 / 2.05
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	81.550, 81.550, 161.290, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

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

Cobalt	(Co)	7 atoms
Iron	(Fe)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt and Dicamba (pdb code 3gb4). 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 Cobalt and Dicamba, PDB code: 3gb4:
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 Cobalt 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 Cobalt and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:49.9 occ:1.00 CL1 A:D3M601 0.0 49.9 1.0 C5 A:D3M601 1.7 52.3 1.0 C4 A:D3M601 2.7 51.3 1.0 C6 A:D3M601 2.8 51.9 1.0 O3 A:D3M601 3.1 54.7 1.0 C8 A:D3M601 3.6 50.7 1.0 CD1 A:ILE232 3.7 42.6 1.0 C3 A:D3M601 4.0 51.5 1.0 C1 A:D3M601 4.1 51.4 1.0 CD1 A:LEU158 4.1 42.6 1.0 CD2 A:LEU158 4.2 42.5 1.0 CB A:LEU158 4.3 41.6 1.0 CG A:LEU158 4.5 42.8 1.0 C2 A:D3M601 4.6 51.9 1.0 CG1 A:ILE232 4.6 42.8 1.0 CG A:ASN218 4.7 51.6 1.0 CB A:ALA161 4.8 34.1 1.0 OD1 A:ASN218 4.8 53.1 1.0 O A:LEU158 4.8 42.1 1.0 O A:HOH700 4.9 36.7 1.0 CB A:ASN218 4.9 48.6 1.0 CZ2 A:TRP285 5.0 46.5 1.0 ND2 A:ASN218 5.0 52.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt 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 Cobalt and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:50.4 occ:1.00 CL2 A:D3M601 0.0 50.4 1.0 C2 A:D3M601 1.7 51.9 1.0 C3 A:D3M601 2.7 51.5 1.0 C1 A:D3M601 2.8 51.4 1.0 C7 A:D3M601 3.1 49.7 1.0 O1 A:D3M601 3.3 52.4 1.0 NE1 A:TRP285 3.4 47.6 1.0 CD1 A:TRP285 3.5 46.3 1.0 CD2 A:LEU282 3.9 47.7 1.0 O2 A:D3M601 3.9 50.1 1.0 C4 A:D3M601 4.0 51.3 1.0 C6 A:D3M601 4.1 51.9 1.0 CE2 A:TRP285 4.1 47.7 1.0 O A:HOH819 4.3 38.5 1.0 CG A:TRP285 4.3 46.9 1.0 CZ A:PHE206 4.3 53.9 1.0 CD2 A:LEU202 4.4 46.4 1.0 C5 A:D3M601 4.6 52.3 1.0 CD2 A:TRP285 4.6 47.0 1.0 CE2 A:PHE206 4.8 55.2 1.0 O A:HOH825 4.8 51.8 1.0 CZ2 A:TRP285 4.9 46.5 1.0 OG A:SER247 4.9 44.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt 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 Cobalt and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:52.9 occ:1.00 CL1 B:D3M601 0.0 52.9 1.0 C5 B:D3M601 1.7 53.5 1.0 C4 B:D3M601 2.7 52.3 1.0 C6 B:D3M601 2.8 52.3 1.0 O3 B:D3M601 3.1 54.0 1.0 ND2 B:ASN218 3.5 52.7 1.0 C8 B:D3M601 3.5 51.9 1.0 CD1 B:LEU158 3.6 52.0 1.0 CG B:LEU158 4.0 50.8 1.0 C3 B:D3M601 4.0 52.7 1.0 CB B:LEU158 4.1 48.8 1.0 C1 B:D3M601 4.1 52.8 1.0 CD1 B:ILE232 4.2 45.9 1.0 O B:HOH701 4.3 56.2 1.0 C2 B:D3M601 4.6 52.2 1.0 CB B:ALA161 4.6 43.8 1.0 O B:LEU158 4.6 46.5 1.0 CG B:ASN218 4.6 49.8 1.0 CZ2 B:TRP285 4.8 48.5 1.0 CA B:LEU158 4.9 46.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Cobalt 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 Cobalt and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:51.2 occ:1.00 CL2 B:D3M601 0.0 51.2 1.0 C2 B:D3M601 1.7 52.2 1.0 C3 B:D3M601 2.7 52.7 1.0 C1 B:D3M601 2.8 52.8 1.0 C7 B:D3M601 3.1 53.0 1.0 NE1 B:TRP285 3.5 48.8 1.0 O1 B:D3M601 3.6 55.5 1.0 CD1 B:TRP285 3.6 47.8 1.0 O2 B:D3M601 3.6 55.1 1.0 CD2 B:LEU282 3.9 54.0 1.0 O B:HOH954 4.0 43.7 1.0 CZ B:PHE206 4.0 64.4 1.0 C4 B:D3M601 4.0 52.3 1.0 C6 B:D3M601 4.1 52.3 1.0 CE2 B:TRP285 4.2 48.6 1.0 CD2 B:LEU202 4.3 49.7 1.0 CG B:TRP285 4.4 48.4 1.0 CE2 B:PHE206 4.4 64.5 1.0 C5 B:D3M601 4.6 53.5 1.0 CD2 B:TRP285 4.7 48.8 1.0 CG1 B:ILE232 4.8 43.4 1.0 O B:HOH751 4.8 40.4 1.0 CZ2 B:TRP285 4.9 48.5 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