Iron in PDB 2whw: Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase

The structure of Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase, PDB code: 2whw was solved by S.Li, M.R.Chaulagain, A.R.Knauff, L.M.Podust, J.Montgomery, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.09 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.182, 109.536, 153.261, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 25.6

The binding sites of Iron atom in the Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase (pdb code 2whw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase, PDB code: 2whw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1407 b:13.1 occ:1.00 FE A:HEM1407 0.0 13.1 1.0 NC A:HEM1407 2.0 12.4 1.0 NA A:HEM1407 2.0 10.8 1.0 NB A:HEM1407 2.1 12.7 1.0 ND A:HEM1407 2.1 11.5 1.0 SG A:CYS354 2.3 12.5 1.0 C1C A:HEM1407 3.0 13.4 1.0 C4C A:HEM1407 3.0 12.0 1.0 C4B A:HEM1407 3.0 10.5 1.0 C4A A:HEM1407 3.1 10.1 1.0 C1A A:HEM1407 3.1 13.8 1.0 C1D A:HEM1407 3.1 14.2 1.0 C1B A:HEM1407 3.1 13.5 1.0 C4D A:HEM1407 3.1 13.5 1.0 CHC A:HEM1407 3.4 11.7 1.0 CB A:CYS354 3.4 11.3 1.0 CHD A:HEM1407 3.4 11.6 1.0 CHB A:HEM1407 3.5 13.5 1.0 CHA A:HEM1407 3.5 10.5 1.0 CA A:CYS354 4.0 11.4 1.0 C18 A:1D41410 4.0 46.9 1.0 C19 A:1D41410 4.2 48.5 1.0 C3C A:HEM1407 4.2 11.7 1.0 C3B A:HEM1407 4.2 14.2 1.0 C2C A:HEM1407 4.3 14.8 1.0 C3A A:HEM1407 4.3 13.1 1.0 C2A A:HEM1407 4.3 9.9 1.0 C2D A:HEM1407 4.3 14.4 1.0 C2B A:HEM1407 4.3 13.1 1.0 C3D A:HEM1407 4.3 13.4 1.0 N A:GLY356 4.6 13.5 1.0 C A:CYS354 4.7 11.6 1.0 N A:ILE355 4.7 12.3 1.0 C17 A:1D41410 5.0 45.7 1.0 CB A:ALA243 5.0 33.5 1.0

Iron binding site 2 out of 2 in the Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1407 b:11.8 occ:1.00 FE B:HEM1407 0.0 11.8 1.0 NB B:HEM1407 2.0 11.2 1.0 NA B:HEM1407 2.0 11.6 1.0 NC B:HEM1407 2.1 14.0 1.0 ND B:HEM1407 2.1 9.3 1.0 SG B:CYS354 2.2 12.9 1.0 C4B B:HEM1407 3.0 12.4 1.0 C1B B:HEM1407 3.0 11.3 1.0 C1A B:HEM1407 3.1 11.4 1.0 C1C B:HEM1407 3.1 13.3 1.0 C4A B:HEM1407 3.1 13.3 1.0 C4D B:HEM1407 3.1 8.8 1.0 C4C B:HEM1407 3.1 12.3 1.0 C1D B:HEM1407 3.1 13.0 1.0 CB B:CYS354 3.4 10.8 1.0 CHC B:HEM1407 3.4 12.6 1.0 CHA B:HEM1407 3.4 8.3 1.0 CHB B:HEM1407 3.4 10.2 1.0 CHD B:HEM1407 3.5 9.4 1.0 C18 B:1D41410 3.7 43.9 1.0 CA B:CYS354 4.0 11.6 1.0 C19 B:1D41410 4.1 43.4 1.0 C3B B:HEM1407 4.2 12.3 1.0 C2B B:HEM1407 4.2 12.6 1.0 C2C B:HEM1407 4.3 14.5 1.0 C2A B:HEM1407 4.3 11.1 1.0 C3D B:HEM1407 4.3 12.5 1.0 C3C B:HEM1407 4.3 16.6 1.0 C3A B:HEM1407 4.3 13.9 1.0 C2D B:HEM1407 4.3 12.2 1.0 N B:GLY356 4.5 10.3 1.0 N B:ILE355 4.7 9.7 1.0 C17 B:1D41410 4.7 46.4 1.0 C B:CYS354 4.7 10.6 1.0 CA B:GLY356 4.9 11.8 1.0 CB B:ALA243 4.9 32.3 1.0

S.Li, M.R.Chaulagain, A.R.Knauff, L.M.Podust, J.Montgomery, D.H.Sherman. Selective Oxidation of Carbolide C-H Bonds By An Engineered Macrolide P450 Mono-Oxygenase. Proc.Natl.Acad.Sci.Usa V. 106 18463 2009.
ISSN: ISSN 0027-8424
PubMed: 19833867
DOI: 10.1073/PNAS.0907203106