Iron in PDB 6npb: X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG

The structure of X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG, PDB code: 6npb was solved by L.J.Rajakovich, A.J.Mitchell, A.K.Boal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.73
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.051, 87.051, 220.696, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 21.2

The binding sites of Iron atom in the X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG (pdb code 6npb). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG, PDB code: 6npb:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:11.9 occ:1.00 OD1 A:ASP200 2.0 11.6 1.0 O1 A:AKG402 2.1 18.4 1.0 NE2 A:HIS341 2.2 12.7 1.0 O A:HOH527 2.2 20.2 1.0 O5 A:AKG402 2.2 16.9 1.0 NE2 A:HIS198 2.2 11.1 1.0 C1 A:AKG402 2.8 18.4 1.0 C2 A:AKG402 2.9 17.7 1.0 CG A:ASP200 3.0 11.7 1.0 CE1 A:HIS341 3.1 12.6 1.0 CE1 A:HIS198 3.2 10.9 1.0 CD2 A:HIS198 3.2 11.2 1.0 CD2 A:HIS341 3.2 12.5 1.0 OD2 A:ASP200 3.4 11.8 1.0 O2 A:AKG402 4.0 19.0 1.0 OE1 A:GLN211 4.2 16.9 1.0 ND1 A:HIS341 4.2 12.5 1.0 O1 A:SO4403 4.2 19.5 1.0 O3 A:SO4403 4.3 21.2 1.0 CG A:HIS341 4.3 12.4 1.0 ND1 A:HIS198 4.3 11.0 1.0 NE2 A:GLN211 4.3 15.3 1.0 CG A:HIS198 4.4 11.0 1.0 C3 A:AKG402 4.4 17.4 1.0 CB A:ASP200 4.4 11.5 1.0 NH2 A:ARG288 4.5 13.8 1.0 CD A:GLN211 4.7 15.1 1.0 S A:SO4403 4.8 19.1 1.0 CA A:ASP200 4.8 11.3 1.0 C4 A:AKG402 4.9 17.1 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Tmpa, 2-Trimethylaminoethylphosphonate Hydroxylase, with Fe and 2OG within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:19.3 occ:0.80 O B:HOH621 2.0 21.7 0.8 O B:HOH535 2.1 18.9 0.8 O B:HOH692 2.2 19.3 0.8 OD1 B:ASP200 2.2 15.1 1.0 NE2 B:HIS198 2.4 17.9 1.0 NE2 B:HIS341 2.4 17.3 1.0 CE1 B:HIS341 3.0 17.3 1.0 CG B:ASP200 3.1 15.3 1.0 CE1 B:HIS198 3.3 17.7 1.0 CD2 B:HIS198 3.3 17.5 1.0 OD2 B:ASP200 3.4 16.0 1.0 CD2 B:HIS341 3.5 17.3 1.0 ND1 B:HIS341 4.2 17.1 1.0 OE1 B:GLN211 4.2 20.9 1.0 O3 B:SO4402 4.3 24.1 1.0 ND1 B:HIS198 4.4 17.8 1.0 CG B:HIS198 4.5 17.2 1.0 CG B:HIS341 4.5 16.8 1.0 CB B:ASP200 4.5 14.9 1.0 O4 B:SO4402 4.6 22.0 1.0 NE2 B:GLN211 4.6 20.3 1.0 CD B:GLN211 4.9 19.2 1.0 NH2 B:ARG288 4.9 27.4 1.0 CA B:ASP200 5.0 14.7 1.0 S B:SO4402 5.0 21.6 1.0

L.J.Rajakovich, M.E.Pandelia, A.J.Mitchell, W.C.Chang, B.Zhang, A.K.Boal, C.Krebs, J.M.Bollinger Jr.. A New Microbial Pathway For Organophosphonate Degradation Catalyzed By Two Previously Misannotated Non-Heme-Iron Oxygenases. Biochemistry V. 58 1627 2019.
ISSN: ISSN 1520-4995
PubMed: 30789718
DOI: 10.1021/ACS.BIOCHEM.9B00044