Iron in PDB 2wi9: 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: 2wi9 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)	88.74 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.254, 109.094, 153.244, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23.9

The binding sites of Iron atom in the Selective Oxidation of Carbolide C-H Bonds By Engineered Macrolide P450 Monooxygenase (pdb code 2wi9). 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: 2wi9:
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:Fe1408 b:16.8 occ:1.00 FE A:HEM1408 0.0 16.8 1.0 NA A:HEM1408 2.0 18.9 1.0 NC A:HEM1408 2.1 17.6 1.0 NB A:HEM1408 2.1 12.7 1.0 ND A:HEM1408 2.2 14.5 1.0 SG A:CYS354 2.3 15.1 1.0 C4A A:HEM1408 3.0 16.4 1.0 C1B A:HEM1408 3.0 18.6 1.0 O A:HOH2294 3.1 68.5 1.0 C1C A:HEM1408 3.1 19.3 1.0 C1A A:HEM1408 3.1 16.0 1.0 C4C A:HEM1408 3.1 17.6 1.0 C4B A:HEM1408 3.1 15.3 1.0 C1D A:HEM1408 3.1 17.3 1.0 C4D A:HEM1408 3.2 17.7 1.0 CHB A:HEM1408 3.3 16.8 1.0 CB A:CYS354 3.4 15.0 1.0 CHC A:HEM1408 3.4 14.9 1.0 CHD A:HEM1408 3.4 19.0 1.0 CHA A:HEM1408 3.5 14.5 1.0 CA A:CYS354 3.9 15.2 1.0 C1 A:1D21409 4.2 48.1 1.0 C3A A:HEM1408 4.2 14.1 1.0 C2A A:HEM1408 4.3 13.0 1.0 C2B A:HEM1408 4.3 19.2 1.0 C2C A:HEM1408 4.3 19.6 1.0 C3C A:HEM1408 4.3 19.0 1.0 C3B A:HEM1408 4.3 16.1 1.0 C20 A:1D21409 4.4 51.1 1.0 C2D A:HEM1408 4.4 19.3 1.0 C3D A:HEM1408 4.4 15.7 1.0 C A:CYS354 4.6 16.2 1.0 N A:ILE355 4.6 15.0 1.0 N A:GLY356 4.6 16.4 1.0 C2 A:1D21409 4.7 46.3 1.0 CB A:ALA243 4.8 31.9 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:Fe1408 b:16.5 occ:1.00 FE B:HEM1408 0.0 16.5 1.0 NC B:HEM1408 2.0 15.4 1.0 NA B:HEM1408 2.0 17.2 1.0 NB B:HEM1408 2.1 14.5 1.0 ND B:HEM1408 2.1 14.0 1.0 SG B:CYS354 2.3 14.9 1.0 C4A B:HEM1408 3.0 13.2 1.0 C1C B:HEM1408 3.0 16.8 1.0 C4C B:HEM1408 3.1 15.1 1.0 C1B B:HEM1408 3.1 15.3 1.0 C4B B:HEM1408 3.1 17.0 1.0 C1D B:HEM1408 3.1 17.0 1.0 C1A B:HEM1408 3.1 14.3 1.0 C4D B:HEM1408 3.1 12.3 1.0 CB B:CYS354 3.3 12.4 1.0 CHB B:HEM1408 3.4 13.8 1.0 CHD B:HEM1408 3.4 14.7 1.0 CHC B:HEM1408 3.5 16.8 1.0 CHA B:HEM1408 3.5 11.4 1.0 CA B:CYS354 3.9 12.7 1.0 C20 B:1D21409 4.1 12.6 0.5 C2 B:1D21409 4.2 36.4 0.5 C2C B:HEM1408 4.3 19.4 1.0 C3A B:HEM1408 4.3 13.7 1.0 C2B B:HEM1408 4.3 17.6 1.0 C3C B:HEM1408 4.3 18.0 1.0 C3B B:HEM1408 4.3 15.8 1.0 C2A B:HEM1408 4.3 12.4 1.0 C3D B:HEM1408 4.4 16.0 1.0 C2 B:1D21409 4.4 17.5 0.5 C2D B:HEM1408 4.4 17.7 1.0 C3 B:1D21409 4.5 36.4 0.5 N B:GLY356 4.6 15.8 1.0 C1 B:1D21409 4.6 15.0 0.5 C B:CYS354 4.7 13.2 1.0 N B:ILE355 4.8 14.9 1.0 CB B:ALA243 4.9 30.8 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