Iron in PDB 3zk5: Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group

The structure of Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group, PDB code: 3zk5 was solved by L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.25 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.419, 92.376, 69.251, 90.00, 90.31, 90.00
R / Rfree (%)	19.695 / 26.721

The binding sites of Iron atom in the Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group (pdb code 3zk5). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group, PDB code: 3zk5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1407 b:14.1 occ:1.00 FE A:HEM1407 0.0 14.1 1.0 ND A:HEM1407 2.0 13.8 1.0 NB A:HEM1407 2.0 13.2 1.0 NC A:HEM1407 2.1 13.5 1.0 NA A:HEM1407 2.1 11.4 1.0 SG A:CYS354 2.4 12.8 1.0 C1D A:HEM1407 3.0 17.1 1.0 C1B A:HEM1407 3.0 10.0 1.0 C4D A:HEM1407 3.1 12.4 1.0 C4B A:HEM1407 3.1 13.0 1.0 C1C A:HEM1407 3.1 11.6 1.0 C4A A:HEM1407 3.1 13.1 1.0 C4C A:HEM1407 3.1 15.4 1.0 C1A A:HEM1407 3.1 12.6 1.0 CHB A:HEM1407 3.4 8.3 1.0 CHD A:HEM1407 3.4 17.1 1.0 CHC A:HEM1407 3.4 12.5 1.0 CB A:CYS354 3.4 9.3 1.0 CHA A:HEM1407 3.5 10.9 1.0 O A:ALA243 3.8 34.0 1.0 CA A:CYS354 4.1 10.6 1.0 C2D A:HEM1407 4.2 15.6 1.0 C2B A:HEM1407 4.2 9.3 1.0 C3B A:HEM1407 4.2 11.2 1.0 C3D A:HEM1407 4.3 13.6 1.0 C2C A:HEM1407 4.3 11.8 1.0 C3A A:HEM1407 4.3 7.2 1.0 C3C A:HEM1407 4.3 13.7 1.0 C2A A:HEM1407 4.3 12.0 1.0 N A:GLY356 4.6 11.0 1.0 C A:ALA243 4.6 33.7 1.0 N A:ILE355 4.7 10.4 1.0 C A:CYS354 4.7 10.9 1.0 CB A:ALA243 4.9 35.0 1.0

Iron binding site 2 out of 2 in the Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N-Dimethylamino)Ethanoate Anchoring Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1407 b:15.8 occ:1.00 FE B:HEM1407 0.0 15.8 1.0 NB B:HEM1407 1.9 13.0 1.0 NC B:HEM1407 2.0 17.0 1.0 ND B:HEM1407 2.0 12.3 1.0 NA B:HEM1407 2.0 12.5 1.0 SG B:CYS354 2.4 14.8 1.0 C1B B:HEM1407 3.0 15.0 1.0 C4B B:HEM1407 3.0 13.7 1.0 C4C B:HEM1407 3.0 16.8 1.0 C1D B:HEM1407 3.1 12.6 1.0 C4A B:HEM1407 3.1 11.0 1.0 C1C B:HEM1407 3.1 16.3 1.0 C4D B:HEM1407 3.1 13.1 1.0 C1A B:HEM1407 3.1 9.3 1.0 CHC B:HEM1407 3.4 18.2 1.0 CHD B:HEM1407 3.4 17.3 1.0 CHB B:HEM1407 3.4 13.5 1.0 CB B:CYS354 3.4 15.1 1.0 CHA B:HEM1407 3.5 11.5 1.0 CA B:CYS354 4.1 15.1 1.0 C3B B:HEM1407 4.2 13.5 1.0 C2B B:HEM1407 4.2 12.6 1.0 C3C B:HEM1407 4.3 16.1 1.0 C3A B:HEM1407 4.3 11.6 1.0 C2C B:HEM1407 4.3 15.9 1.0 C2A B:HEM1407 4.3 10.7 1.0 C3D B:HEM1407 4.3 12.9 1.0 C2D B:HEM1407 4.3 9.4 1.0 O B:ALA243 4.4 23.7 1.0 N B:GLY356 4.6 14.3 1.0 CB B:ALA243 4.7 21.2 1.0 C B:CYS354 4.8 15.0 1.0 C B:ALA243 4.8 22.4 1.0 CA B:GLY356 4.8 13.3 1.0 N B:ILE355 4.9 14.6 1.0

S.Negretti, A.R.H.Narayan, K.C.Chiou, P.M.Kells, J.L.Stachowski, D.A.Hansen, L.M.Podust, J.Montgomery, D.H.Sherman. Directing Group-Controlled Regioselectivity in An Enzymatic C-H Bond Oxygenation. J.Am.Chem.Soc. V. 136 4901 2014.
ISSN: ISSN 0002-7863
PubMed: 24627965
DOI: 10.1021/JA5016052