Iron in PDB 3vcp: The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site

The structure of The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site, PDB code: 3vcp 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)	38.11 / 2.20
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.140, 97.140, 180.080, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 24.2

The binding sites of Iron atom in the The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site (pdb code 3vcp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site, PDB code: 3vcp:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:16.6 occ:1.00 FE1 A:FES500 0.0 16.6 1.0 ND1 A:HIS109 2.1 13.1 1.0 ND1 A:HIS88 2.1 14.4 1.0 S1 A:FES500 2.2 15.5 1.0 S2 A:FES500 2.2 16.3 1.0 FE2 A:FES500 2.8 14.6 1.0 CE1 A:HIS109 3.0 13.1 1.0 CE1 A:HIS88 3.1 13.3 1.0 CG A:HIS109 3.1 15.4 1.0 CG A:HIS88 3.1 15.5 1.0 CB A:HIS109 3.4 13.4 1.0 CB A:HIS88 3.4 15.2 1.0 N A:HIS109 3.9 13.8 1.0 CB A:TYR108 4.0 14.7 1.0 NE2 A:HIS109 4.1 15.7 1.0 CD2 A:HIS109 4.2 14.7 1.0 NE2 A:HIS88 4.2 16.3 1.0 CA A:HIS109 4.2 17.1 1.0 CD2 A:HIS88 4.3 15.8 1.0 N A:ARG89 4.3 15.2 1.0 CG A:TYR108 4.3 16.5 1.0 CD2 A:TYR108 4.4 15.1 1.0 SG A:CYS86 4.6 13.9 1.0 SG A:CYS106 4.6 16.8 1.0 C A:TYR108 4.7 18.5 1.0 CB A:ARG89 4.7 13.7 1.0 CA A:HIS88 4.8 14.5 1.0 CD A:ARG89 4.8 12.6 1.0 CD1 A:TRP111 4.9 15.0 1.0 C A:HIS88 5.0 15.9 1.0 C A:HIS109 5.0 16.0 1.0 CA A:TYR108 5.0 16.9 1.0 CG A:ARG89 5.0 15.2 1.0

Iron binding site 2 out of 3 in the The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:14.6 occ:1.00 FE2 A:FES500 0.0 14.6 1.0 S2 A:FES500 2.2 16.3 1.0 S1 A:FES500 2.2 15.5 1.0 SG A:CYS106 2.3 16.8 1.0 SG A:CYS86 2.4 13.9 1.0 FE1 A:FES500 2.8 16.6 1.0 CB A:CYS86 3.0 12.0 1.0 CB A:CYS106 3.1 17.9 1.0 CB A:HIS88 4.0 15.2 1.0 CB A:TYR108 4.2 14.7 1.0 ND1 A:HIS88 4.4 14.4 1.0 N A:HIS109 4.5 13.8 1.0 OG A:SER91 4.5 14.7 0.5 CB A:TRP111 4.5 15.2 1.0 CB A:SER91 4.5 13.9 0.5 CA A:CYS86 4.5 13.9 1.0 CA A:CYS106 4.5 16.2 1.0 ND1 A:HIS109 4.5 13.1 1.0 CB A:SER91 4.6 13.9 0.5 CG A:HIS88 4.7 15.5 1.0 CG A:TRP111 4.8 18.1 1.0 N A:ARG89 4.8 15.2 1.0 N A:HIS88 5.0 13.5 1.0 C A:CYS106 5.0 17.9 1.0 N A:TYR108 5.0 18.2 1.0 N A:SER91 5.0 11.2 1.0

Iron binding site 3 out of 3 in the The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The 2.2 Angstrom Structure of STC2 with Proline Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.1 occ:1.00 OD1 A:ASP360 2.0 19.7 1.0 O A:HOH753 2.1 23.5 1.0 NE2 A:HIS209 2.1 23.4 1.0 NE2 A:HIS204 2.3 17.9 1.0 O A:PRO502 2.4 38.6 1.0 CG A:ASP360 2.7 17.8 1.0 C A:PRO502 2.7 33.4 1.0 OD2 A:ASP360 2.8 22.1 1.0 OXT A:PRO502 3.0 32.6 1.0 CE1 A:HIS209 3.1 18.7 1.0 CE1 A:HIS204 3.1 17.6 1.0 CD2 A:HIS209 3.1 22.6 1.0 CD2 A:HIS204 3.4 19.4 1.0 CA A:PRO502 3.6 36.6 1.0 OD1 A:ASN198 3.8 21.8 1.0 N A:PRO502 3.9 33.5 1.0 CB A:ASP360 4.2 15.2 1.0 ND1 A:HIS209 4.2 19.4 1.0 ND2 A:ASN198 4.2 21.6 1.0 CG A:HIS209 4.3 23.8 1.0 ND1 A:HIS204 4.3 18.4 1.0 O A:HOH664 4.3 16.6 1.0 CG A:ASN198 4.4 21.8 1.0 CG A:HIS204 4.4 17.9 1.0 O A:ASN198 4.5 17.1 1.0 CG2 A:THR356 4.6 17.2 1.0 SG A:CYS205 4.6 31.8 1.0 CA A:ASP360 4.8 15.6 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