Iron in PDB 6l86: The Structure of Sfaa

The structure of The Structure of Sfaa, PDB code: 6l86 was solved by T.Y.Chen, J.Chen, J.Zhou, W.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.10 / 2.23
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	150.173, 150.173, 387.859, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 22.8

The binding sites of Iron atom in the The Structure of Sfaa (pdb code 6l86). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The Structure of Sfaa, PDB code: 6l86:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The Structure of Sfaa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of Sfaa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:46.6 occ:1.00 NE2 A:HIS265 2.5 25.7 1.0 OD1 A:ASP104 2.5 23.5 1.0 NE2 A:HIS102 2.5 21.2 1.0 O A:HOH455 2.6 30.1 1.0 O4B A:LMR302 2.6 39.9 1.0 O A:HOH406 2.7 35.5 1.0 CD2 A:HIS102 3.4 18.1 1.0 NH1 A:ARG280 3.4 29.3 1.0 CG A:ASP104 3.4 19.3 1.0 CD2 A:HIS265 3.4 19.8 1.0 CE1 A:HIS265 3.5 22.7 1.0 CE1 A:HIS102 3.5 18.4 1.0 OD2 A:ASP104 3.6 21.2 1.0 C4 A:LMR302 3.6 51.2 1.0 O4A A:LMR302 3.8 46.5 1.0 O2 A:MLT303 4.0 32.5 1.0 CG A:HIS102 4.5 19.6 1.0 CG A:HIS265 4.6 25.7 1.0 ND1 A:HIS265 4.6 29.3 1.0 ND1 A:HIS102 4.6 20.1 1.0 CZ A:ARG280 4.7 29.0 1.0 CB A:ASP104 4.8 21.3 1.0 C3 A:LMR302 4.9 36.9 1.0 C1 A:MLT303 4.9 27.4 1.0 CA A:GLY98 4.9 21.7 1.0 CD A:ARG280 5.0 21.1 1.0 O A:HOH472 5.0 28.2 1.0

Iron binding site 2 out of 4 in the The Structure of Sfaa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of Sfaa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:45.8 occ:1.00 OD1 B:ASP104 2.5 29.2 1.0 NE2 B:HIS265 2.5 26.3 1.0 O4B B:LMR303 2.5 33.7 1.0 NE2 B:HIS102 2.5 22.8 1.0 O B:HOH512 2.6 26.4 1.0 O B:HOH401 2.6 37.6 1.0 O4A B:LMR303 3.1 28.3 1.0 C4 B:LMR303 3.2 35.6 1.0 CD2 B:HIS102 3.4 23.7 1.0 NH1 B:ARG280 3.4 27.4 1.0 CE1 B:HIS265 3.4 24.7 1.0 CG B:ASP104 3.4 29.4 1.0 CD2 B:HIS265 3.5 23.9 1.0 CE1 B:HIS102 3.5 20.4 1.0 OD2 B:ASP104 3.6 29.8 1.0 O1A B:LMR302 4.1 33.8 1.0 CG B:HIS102 4.5 22.9 1.0 ND1 B:HIS265 4.5 29.8 1.0 ND1 B:HIS102 4.6 18.3 1.0 C3 B:LMR303 4.6 39.4 1.0 CG B:HIS265 4.6 24.5 1.0 CZ B:ARG280 4.7 29.6 1.0 CB B:ASP104 4.8 22.9 1.0 O2 B:LMR303 4.8 45.2 1.0 C2 B:LMR303 4.9 38.7 1.0 O B:HOH422 4.9 23.2 1.0 CA B:GLY98 5.0 21.0 1.0

Iron binding site 3 out of 4 in the The Structure of Sfaa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Structure of Sfaa within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:63.7 occ:0.56 O C:HOH464 2.7 35.1 1.0 NE2 C:HIS102 2.8 26.6 1.0 NH1 C:ARG280 2.9 40.7 1.0 O C:HOH525 3.0 37.7 1.0 O2 C:LMR302 3.1 57.5 1.0 CE1 C:HIS265 3.2 24.8 1.0 OD1 C:ASP104 3.2 33.0 1.0 O1A C:LMR302 3.3 53.8 1.0 CE1 C:HIS102 3.7 27.0 1.0 CD2 C:HIS102 3.8 26.7 1.0 NE2 C:HIS265 3.8 30.2 1.0 C2 C:LMR302 4.0 43.5 1.0 C1 C:LMR302 4.1 52.7 1.0 CG C:ASP104 4.2 30.5 1.0 CZ C:ARG280 4.2 38.9 1.0 ND1 C:HIS265 4.3 23.2 1.0 OD2 C:ASP104 4.6 28.8 1.0 ND1 C:HIS102 4.8 27.8 1.0 CA C:GLY98 4.9 32.9 1.0 CG C:HIS102 4.9 23.9 1.0 O C:HOH507 5.0 31.9 1.0 CD C:ARG280 5.0 22.8 1.0

Iron binding site 4 out of 4 in the The Structure of Sfaa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Structure of Sfaa within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:51.1 occ:0.48 O D:HOH471 2.7 29.1 1.0 O1A D:LMR302 2.7 57.0 1.0 OD1 D:ASP104 2.7 27.3 1.0 NE2 D:HIS102 2.8 26.0 1.0 CE1 D:HIS265 2.8 29.3 1.0 O D:HOH518 2.8 43.9 1.0 NH1 D:ARG280 2.9 36.8 1.0 NE2 D:HIS265 3.2 31.0 1.0 C1 D:LMR302 3.4 57.3 1.0 CD2 D:HIS102 3.6 29.5 1.0 CG D:ASP104 3.6 26.9 1.0 O D:HOH532 3.7 36.1 1.0 CE1 D:HIS102 3.8 24.3 1.0 O1B D:LMR302 3.8 58.8 1.0 OD2 D:ASP104 3.9 24.2 1.0 ND1 D:HIS265 4.0 27.7 1.0 CZ D:ARG280 4.2 32.8 1.0 O2 D:LMR302 4.4 53.1 1.0 CD2 D:HIS265 4.5 22.4 1.0 C2 D:LMR302 4.6 46.8 1.0 CD D:ARG280 4.8 27.6 1.0 CG D:HIS102 4.8 26.0 1.0 ND1 D:HIS102 4.9 28.4 1.0 CB D:ASP104 4.9 22.3 1.0 O D:HOH491 4.9 29.5 1.0 NE D:ARG280 4.9 33.3 1.0 CG D:HIS265 4.9 25.7 1.0

W.C.Chang, T.Y.Chen, J.Chen, Y.Tang, J.Zhou, Y.Guo. Pathway From N-Alkylglycine to Alkylisonitrile Catalyzed By Iron(II) and 2-Oxoglutarate Dependent Oxygenases. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32074393
DOI: 10.1002/ANIE.201914896