Iron 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:

Chlorine

(Cl)

4 atoms

The binding sites of Iron 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 Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba, PDB code: 3gts:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe501 b:37.2 occ:1.00 FE1 A:FES501 0.0 37.2 1.0 S1 A:FES501 2.2 41.8 1.0 SG A:CYS49 2.2 38.4 1.0 S2 A:FES501 2.3 40.8 1.0 SG A:CYS68 2.3 37.6 1.0 FE2 A:FES501 2.7 41.0 1.0 CB A:CYS49 3.1 35.5 1.0 CB A:CYS68 3.2 39.7 1.0 CB A:HIS51 4.1 37.9 1.0 CB A:TYR70 4.2 38.9 1.0 N A:HIS71 4.4 41.2 1.0 CB A:ALA54 4.4 32.0 1.0 ND1 A:HIS51 4.5 36.2 1.0 CA A:CYS49 4.5 36.6 1.0 N A:ARG52 4.6 37.8 1.0 ND1 A:HIS71 4.7 39.7 1.0 CA A:CYS68 4.7 38.7 1.0 CG A:HIS51 4.8 36.2 1.0 CD1 A:LEU73 4.8 36.2 1.0 N A:ALA54 4.9 32.4 1.0 N A:HIS51 4.9 37.2 1.0 CG A:LEU73 5.0 37.8 1.0 N A:TYR70 5.0 38.9 1.0 CB A:LEU73 5.0 37.8 1.0

Iron binding site 2 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe501 b:41.0 occ:1.00 FE2 A:FES501 0.0 41.0 1.0 ND1 A:HIS51 2.2 36.2 1.0 S1 A:FES501 2.2 41.8 1.0 S2 A:FES501 2.3 40.8 1.0 ND1 A:HIS71 2.3 39.7 1.0 FE1 A:FES501 2.7 37.2 1.0 CG A:HIS71 3.1 42.3 1.0 CG A:HIS51 3.2 36.2 1.0 CE1 A:HIS51 3.2 35.8 1.0 CB A:HIS71 3.3 41.9 1.0 CE1 A:HIS71 3.3 41.3 1.0 CB A:HIS51 3.4 37.9 1.0 N A:HIS71 3.7 41.2 1.0 CB A:TYR70 4.0 38.9 1.0 CA A:HIS71 4.1 41.1 1.0 N A:ARG52 4.2 37.8 1.0 CD2 A:HIS71 4.3 39.5 1.0 NE2 A:HIS51 4.3 34.0 1.0 CD2 A:HIS51 4.3 37.1 1.0 SG A:CYS49 4.4 38.4 1.0 NE2 A:HIS71 4.4 40.4 1.0 CD1 A:TYR70 4.4 37.1 1.0 CG A:TYR70 4.4 36.8 1.0 SG A:CYS68 4.4 37.6 1.0 CB A:ARG52 4.5 40.2 1.0 C A:TYR70 4.5 41.0 1.0 CA A:HIS51 4.7 37.4 1.0 C A:HIS51 4.8 37.5 1.0 C A:HIS71 4.9 41.8 1.0 CA A:TYR70 4.9 38.9 1.0 CA A:ARG52 4.9 38.1 1.0

Iron binding site 3 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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 A:Fe502 b:39.2 occ:1.00 NE2 A:HIS160 2.1 36.6 1.0 O A:HOH700 2.2 35.4 1.0 OD2 A:ASP294 2.3 43.7 1.0 NE2 A:HIS165 2.3 31.5 1.0 OD1 A:ASP294 2.3 42.5 1.0 CG A:ASP294 2.6 40.9 1.0 CD2 A:HIS160 3.0 36.4 1.0 CE1 A:HIS160 3.1 36.2 1.0 CD2 A:HIS165 3.2 32.5 1.0 CE1 A:HIS165 3.3 35.3 1.0 OD1 A:ASN154 3.4 42.1 1.0 CB A:ASP294 4.1 41.2 1.0 ND2 A:ASN154 4.1 36.5 1.0 CG A:HIS160 4.2 36.9 1.0 ND1 A:HIS160 4.2 34.9 1.0 CD1 A:LEU290 4.2 47.6 1.0 CG A:ASN154 4.2 38.7 1.0 CG A:HIS165 4.4 33.2 1.0 ND1 A:HIS165 4.4 34.5 1.0 C8 A:D3M601 4.8 41.1 1.0 O A:ALA289 4.9 46.7 1.0 CA A:ASP294 5.0 39.4 1.0

Iron binding site 4 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe501 b:29.1 occ:1.00 FE1 B:FES501 0.0 29.1 1.0 S1 B:FES501 2.2 30.7 1.0 S2 B:FES501 2.3 31.1 1.0 SG B:CYS49 2.4 31.2 1.0 SG B:CYS68 2.4 31.0 1.0 FE2 B:FES501 2.7 30.8 1.0 CB B:CYS49 3.1 30.1 1.0 CB B:CYS68 3.2 28.1 1.0 CB B:HIS51 4.0 31.1 1.0 CB B:TYR70 4.2 32.8 1.0 N B:HIS71 4.4 34.6 1.0 CB B:ALA54 4.4 30.4 1.0 ND1 B:HIS51 4.4 30.5 1.0 CA B:CYS49 4.6 31.4 1.0 ND1 B:HIS71 4.6 30.1 1.0 N B:ARG52 4.6 34.3 1.0 CA B:CYS68 4.7 29.8 1.0 CG B:HIS51 4.7 32.9 1.0 CD1 B:LEU73 4.9 27.4 1.0 N B:ALA54 4.9 30.7 1.0 N B:TYR70 5.0 32.4 1.0 CG B:LEU73 5.0 27.8 1.0 N B:HIS51 5.0 31.4 1.0

Iron binding site 5 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:30.8 occ:1.00 FE2 B:FES501 0.0 30.8 1.0 S1 B:FES501 2.2 30.7 1.0 ND1 B:HIS51 2.2 30.5 1.0 ND1 B:HIS71 2.2 30.1 1.0 S2 B:FES501 2.2 31.1 1.0 FE1 B:FES501 2.7 29.1 1.0 CG B:HIS71 3.1 33.3 1.0 CG B:HIS51 3.2 32.9 1.0 CE1 B:HIS51 3.2 30.6 1.0 CB B:HIS71 3.2 33.3 1.0 CE1 B:HIS71 3.3 32.4 1.0 CB B:HIS51 3.5 31.1 1.0 N B:HIS71 3.7 34.6 1.0 CB B:TYR70 4.0 32.8 1.0 CA B:HIS71 4.1 34.3 1.0 N B:ARG52 4.2 34.3 1.0 CD2 B:HIS71 4.3 34.2 1.0 NE2 B:HIS51 4.3 31.0 1.0 CD2 B:HIS51 4.3 32.1 1.0 NE2 B:HIS71 4.4 33.0 1.0 CD1 B:TYR70 4.4 32.8 1.0 CG B:TYR70 4.4 34.9 1.0 CB B:ARG52 4.5 34.2 1.0 SG B:CYS68 4.5 31.0 1.0 SG B:CYS49 4.5 31.2 1.0 C B:TYR70 4.5 35.3 1.0 CA B:HIS51 4.7 33.8 1.0 C B:HIS51 4.9 33.9 1.0 C B:HIS71 4.9 36.1 1.0 CA B:TYR70 4.9 34.4 1.0 CA B:ARG52 4.9 33.9 1.0

Iron binding site 6 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:54.5 occ:1.00 OD1 B:ASP294 2.2 50.0 1.0 O B:HOH701 2.2 47.5 1.0 NE2 B:HIS165 2.2 65.7 1.0 NE2 B:HIS160 2.3 66.0 1.0 OD2 B:ASP294 2.5 52.5 1.0 CG B:ASP294 2.6 50.6 1.0 CE1 B:HIS165 2.9 65.3 1.0 OD1 B:ASN154 3.2 45.5 1.0 CD2 B:HIS160 3.2 65.5 1.0 CE1 B:HIS160 3.3 65.4 1.0 CD2 B:HIS165 3.4 65.2 1.0 ND2 B:ASN154 3.8 43.9 1.0 CG B:ASN154 3.9 42.2 1.0 O B:HOH878 4.1 53.5 1.0 ND1 B:HIS165 4.1 65.2 1.0 CB B:ASP294 4.1 51.6 1.0 CG B:HIS165 4.4 65.0 1.0 ND1 B:HIS160 4.4 65.5 1.0 CG B:HIS160 4.4 65.0 1.0 CD1 B:LEU290 4.6 63.2 1.0 CA B:ASP294 4.9 51.9 1.0 O B:ALA289 5.0 58.1 1.0

Iron binding site 7 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:28.9 occ:1.00 FE1 C:FES501 0.0 28.9 1.0 S1 C:FES501 2.2 31.0 1.0 S2 C:FES501 2.3 29.2 1.0 SG C:CYS68 2.3 29.2 1.0 SG C:CYS49 2.4 30.0 1.0 FE2 C:FES501 2.7 30.0 1.0 CB C:CYS49 3.1 30.4 1.0 CB C:CYS68 3.2 28.5 1.0 CB C:HIS51 4.1 31.5 1.0 CB C:TYR70 4.2 33.2 1.0 N C:HIS71 4.3 36.5 1.0 CB C:ALA54 4.4 30.4 1.0 ND1 C:HIS51 4.4 33.5 1.0 CA C:CYS49 4.6 32.2 1.0 CA C:CYS68 4.6 31.1 1.0 ND1 C:HIS71 4.6 34.5 1.0 N C:ARG52 4.7 32.4 1.0 CG C:HIS51 4.7 33.4 1.0 CD1 C:LEU73 4.8 33.1 1.0 N C:TYR70 4.9 33.5 1.0 CG C:LEU73 4.9 33.6 1.0 CB C:LEU73 5.0 33.2 1.0 CA C:TYR70 5.0 33.4 1.0 N C:ALA54 5.0 31.9 1.0 N C:HIS51 5.0 32.0 1.0

Iron binding site 8 out of 8 in the Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Dicamba Monooxygenase with Non-Heme Iron and Dicamba within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:30.0 occ:1.00 FE2 C:FES501 0.0 30.0 1.0 ND1 C:HIS51 2.1 33.5 1.0 S2 C:FES501 2.2 29.2 1.0 S1 C:FES501 2.3 31.0 1.0 ND1 C:HIS71 2.3 34.5 1.0 FE1 C:FES501 2.7 28.9 1.0 CG C:HIS51 3.1 33.4 1.0 CE1 C:HIS51 3.2 34.8 1.0 CG C:HIS71 3.2 35.9 1.0 CB C:HIS51 3.3 31.5 1.0 CB C:HIS71 3.4 32.9 1.0 CE1 C:HIS71 3.4 36.1 1.0 N C:HIS71 3.8 36.5 1.0 CB C:TYR70 4.1 33.2 1.0 N C:ARG52 4.1 32.4 1.0 CA C:HIS71 4.2 35.6 1.0 CD2 C:HIS51 4.2 32.7 1.0 NE2 C:HIS51 4.2 31.8 1.0 CD2 C:HIS71 4.4 37.6 1.0 CD1 C:TYR70 4.4 31.0 1.0 NE2 C:HIS71 4.4 37.0 1.0 CB C:ARG52 4.5 35.5 1.0 CG C:TYR70 4.5 32.7 1.0 SG C:CYS68 4.5 29.2 1.0 SG C:CYS49 4.5 30.0 1.0 C C:TYR70 4.6 35.5 1.0 CA C:HIS51 4.6 33.0 1.0 C C:HIS51 4.8 32.4 1.0 CA C:ARG52 4.9 33.4 1.0 C C:HIS71 5.0 35.9 1.0 CA C:TYR70 5.0 33.4 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