Iron in PDB 3vca: Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase

The structure of Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase, PDB code: 3vca was solved by K.D.Daughtry, Y.Xiao, D.Stoner-Ma, E.Cho, A.M.Orville, P.Liu, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.19 / 1.59
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.667, 97.667, 179.325, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 19

The binding sites of Iron atom in the Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase (pdb code 3vca). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase, PDB code: 3vca:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.1 occ:1.00 FE1 A:FES501 0.0 12.1 1.0 ND1 A:HIS109 2.2 11.7 1.0 ND1 A:HIS88 2.2 12.3 1.0 S1 A:FES501 2.2 12.1 1.0 S2 A:FES501 2.2 11.3 1.0 FE2 A:FES501 2.7 11.9 1.0 CE1 A:HIS109 3.1 11.6 1.0 CG A:HIS88 3.1 11.3 1.0 CE1 A:HIS88 3.2 12.8 1.0 CG A:HIS109 3.2 12.3 1.0 CB A:HIS88 3.4 12.5 1.0 CB A:HIS109 3.6 11.1 1.0 N A:HIS109 3.8 12.5 1.0 CB A:TYR108 4.0 12.4 1.0 N A:ARG89 4.2 11.5 1.0 NE2 A:HIS109 4.2 13.0 1.0 CA A:HIS109 4.2 11.4 1.0 NE2 A:HIS88 4.3 11.8 1.0 CD2 A:HIS88 4.3 11.4 1.0 CD2 A:HIS109 4.3 12.0 1.0 CG A:TYR108 4.4 12.9 1.0 SG A:CYS86 4.4 11.7 1.0 CD2 A:TYR108 4.5 12.2 1.0 SG A:CYS106 4.5 12.3 1.0 CB A:ARG89 4.6 12.2 1.0 C A:TYR108 4.7 12.1 1.0 CA A:HIS88 4.7 11.9 1.0 CA A:TYR108 4.9 11.5 1.0 C A:HIS109 4.9 12.0 1.0 C A:HIS88 4.9 12.2 1.0 CD1 A:TRP111 5.0 10.2 1.0 CD A:ARG89 5.0 12.7 1.0

Iron binding site 2 out of 3 in the Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.9 occ:1.00 FE2 A:FES501 0.0 11.9 1.0 S1 A:FES501 2.2 12.1 1.0 S2 A:FES501 2.2 11.3 1.0 SG A:CYS106 2.3 12.3 1.0 SG A:CYS86 2.4 11.7 1.0 FE1 A:FES501 2.7 12.1 1.0 CB A:CYS86 3.1 9.8 1.0 CB A:CYS106 3.1 10.6 1.0 CB A:HIS88 4.0 12.5 1.0 CB A:TYR108 4.2 12.4 1.0 ND1 A:HIS88 4.4 12.3 1.0 OG A:SER91 4.4 15.8 0.5 CB A:SER91 4.4 12.3 0.5 N A:HIS109 4.5 12.5 1.0 CB A:SER91 4.5 12.3 0.5 ND1 A:HIS109 4.5 11.7 1.0 CA A:CYS106 4.6 13.6 1.0 CA A:CYS86 4.6 11.8 1.0 CG A:HIS88 4.7 11.3 1.0 N A:ARG89 4.7 11.5 1.0 CB A:TRP111 4.7 12.1 1.0 N A:TYR108 4.9 11.6 1.0 CG A:TRP111 4.9 11.9 1.0 N A:HIS88 5.0 10.5 1.0 N A:SER91 5.0 10.4 1.0

Iron binding site 3 out of 3 in the Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman and Uv-Visible Spectroscopic Analysis of A Rieske- Type Demethylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:17.3 occ:1.00 OD1 A:ASP360 2.0 22.4 1.0 NE2 A:HIS209 2.1 14.7 1.0 O A:HOH887 2.1 17.8 1.0 NE2 A:HIS204 2.1 14.6 1.0 O A:HOH960 2.4 29.6 1.0 O A:HOH953 2.6 26.9 1.0 CG A:ASP360 2.8 12.2 1.0 OD2 A:ASP360 2.9 16.9 1.0 CD2 A:HIS209 3.0 19.2 1.0 CE1 A:HIS204 3.1 16.4 1.0 CE1 A:HIS209 3.1 16.3 1.0 CD2 A:HIS204 3.2 13.8 1.0 ND2 A:ASN198 3.8 15.2 1.0 ND1 A:HIS209 4.2 14.9 1.0 CG A:HIS209 4.2 17.8 1.0 ND1 A:HIS204 4.2 17.4 1.0 CB A:ASP360 4.2 12.4 1.0 CG A:HIS204 4.3 12.8 1.0 O A:HOH653 4.4 15.5 1.0 OD1 A:ASN198 4.5 21.0 1.0 CG A:ASN198 4.5 16.1 1.0 SG A:CYS205 4.6 18.6 1.0 CG2 A:THR356 4.7 14.1 1.0 O A:ASN198 4.7 14.9 1.0 CA A:ASP360 4.8 14.3 1.0

K.D.Daughtry, Y.Xiao, D.Stoner-Ma, E.Cho, A.M.Orville, P.Liu, K.N.Allen. Quaternary Ammonium Oxidative Demethylation: X-Ray Crystallographic, Resonance Raman, and Uv-Visible Spectroscopic Analysis of A Rieske-Type Demethylase. J.Am.Chem.Soc. V. 134 2823 2012.
ISSN: ISSN 0002-7863
PubMed: 22224443
DOI: 10.1021/JA2111898