Iron in PDB 4b7s: Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N- Dimethylamino)Propanoate Anchoring Group

The structure of Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N- Dimethylamino)Propanoate Anchoring Group, PDB code: 4b7s 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)	61.24 / 1.84
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.246, 92.023, 69.525, 90.00, 90.48, 90.00
R / Rfree (%)	16.586 / 22.42

The binding sites of Iron atom in the Pikc D50N Mutant Bound to the 10-Dml Analog with the 3-(N,N- Dimethylamino)Propanoate Anchoring Group (pdb code 4b7s). 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)Propanoate Anchoring Group, PDB code: 4b7s:
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)Propanoate 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)Propanoate Anchoring Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1407 b:12.7 occ:1.00 FE A:HEM1407 0.0 12.7 1.0 NB A:HEM1407 1.9 11.4 1.0 NC A:HEM1407 2.1 12.7 1.0 NA A:HEM1407 2.1 13.7 1.0 ND A:HEM1407 2.1 10.5 1.0 SG A:CYS354 2.4 12.3 1.0 C1B A:HEM1407 3.0 13.3 1.0 C4B A:HEM1407 3.0 15.9 1.0 C1D A:HEM1407 3.1 13.7 1.0 C4A A:HEM1407 3.1 8.8 1.0 C4C A:HEM1407 3.1 15.5 1.0 C1C A:HEM1407 3.1 13.8 1.0 C1A A:HEM1407 3.1 11.9 1.0 C4D A:HEM1407 3.1 13.3 1.0 CHB A:HEM1407 3.4 8.3 1.0 CB A:CYS354 3.4 9.9 1.0 CHD A:HEM1407 3.4 13.8 1.0 CHC A:HEM1407 3.5 10.8 1.0 CHA A:HEM1407 3.5 11.9 1.0 CA A:CYS354 4.0 10.6 1.0 O A:ALA243 4.1 29.9 1.0 C2B A:HEM1407 4.2 11.9 1.0 C3B A:HEM1407 4.2 11.2 1.0 C3C A:HEM1407 4.3 16.7 1.0 C3D A:HEM1407 4.3 11.6 1.0 C2D A:HEM1407 4.3 13.2 1.0 C2A A:HEM1407 4.3 9.6 1.0 C3A A:HEM1407 4.3 10.1 1.0 C2C A:HEM1407 4.3 15.3 1.0 N A:GLY356 4.5 10.7 1.0 C A:ALA243 4.7 29.1 1.0 C A:CYS354 4.7 12.0 1.0 N A:ILE355 4.8 12.7 1.0 CA A:GLY356 4.9 11.7 1.0 CB A:ALA243 4.9 28.6 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)Propanoate 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)Propanoate Anchoring Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1407 b:14.5 occ:1.00 FE B:HEM1407 0.0 14.5 1.0 ND B:HEM1407 2.0 11.7 1.0 NB B:HEM1407 2.1 12.2 1.0 NA B:HEM1407 2.1 14.3 1.0 NC B:HEM1407 2.1 15.5 1.0 SG B:CYS354 2.4 15.1 1.0 C1D B:HEM1407 3.0 13.9 1.0 C4D B:HEM1407 3.0 13.0 1.0 C1A B:HEM1407 3.1 11.1 1.0 C4A B:HEM1407 3.1 9.1 1.0 C1B B:HEM1407 3.1 11.1 1.0 C4B B:HEM1407 3.1 13.2 1.0 C4C B:HEM1407 3.1 12.3 1.0 C1C B:HEM1407 3.2 13.7 1.0 CB B:CYS354 3.4 15.4 1.0 CHD B:HEM1407 3.4 14.5 1.0 CHB B:HEM1407 3.4 14.7 1.0 CHA B:HEM1407 3.5 15.3 1.0 CHC B:HEM1407 3.5 13.7 1.0 CA B:CYS354 4.1 15.6 1.0 O B:ALA243 4.1 22.7 1.0 C2D B:HEM1407 4.2 13.3 1.0 C3D B:HEM1407 4.2 12.2 1.0 C3A B:HEM1407 4.3 14.2 1.0 C2A B:HEM1407 4.3 9.8 1.0 C3B B:HEM1407 4.3 12.3 1.0 C2B B:HEM1407 4.3 11.8 1.0 C3C B:HEM1407 4.4 11.9 1.0 C2C B:HEM1407 4.4 15.5 1.0 C7 B:QLE1408 4.5 25.5 1.0 N B:GLY356 4.7 13.4 1.0 C B:ALA243 4.7 22.1 1.0 CB B:ALA243 4.8 20.4 1.0 C B:CYS354 4.8 15.8 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