Iron in PDB 5og9: The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone

All present enzymatic activity of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone:
1.14.14.1; 1.6.2.4;

The structure of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone, PDB code: 5og9 was solved by C.Gamble, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.64 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.390, 89.502, 172.550, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23.9

The structure of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Iron atom in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone (pdb code 5og9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone, PDB code: 5og9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:29.5 occ:1.00 FE A:HEM501 0.0 29.5 1.0 ND A:HEM501 1.9 24.7 1.0 NA A:HEM501 2.0 28.4 1.0 NB A:HEM501 2.0 24.5 1.0 NC A:HEM501 2.1 24.0 1.0 SG A:CYS401 2.4 29.6 1.0 O A:HOH751 2.7 51.1 1.0 C4D A:HEM501 2.9 26.9 1.0 C4B A:HEM501 2.9 25.5 1.0 C1D A:HEM501 2.9 25.4 1.0 C1A A:HEM501 3.0 24.3 1.0 C1B A:HEM501 3.0 24.8 1.0 C1C A:HEM501 3.0 27.2 1.0 C4C A:HEM501 3.1 26.1 1.0 C4A A:HEM501 3.1 26.4 1.0 CHA A:HEM501 3.3 27.2 1.0 CHC A:HEM501 3.3 26.1 1.0 CB A:CYS401 3.4 31.3 1.0 CHB A:HEM501 3.4 26.8 1.0 CHD A:HEM501 3.5 23.2 1.0 CA A:CYS401 4.1 32.2 1.0 C3D A:HEM501 4.2 32.4 1.0 C2D A:HEM501 4.2 25.8 1.0 C2B A:HEM501 4.2 23.2 1.0 C3B A:HEM501 4.2 26.1 1.0 C2A A:HEM501 4.2 29.0 1.0 C2C A:HEM501 4.3 26.1 1.0 C3A A:HEM501 4.3 25.8 1.0 C3C A:HEM501 4.3 26.1 1.0 C A:CYS401 4.8 28.9 1.0 O A:ALA265 4.9 28.0 1.0 N A:GLY403 4.9 31.9 1.0

Iron binding site 2 out of 2 in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:25.3 occ:1.00 FE B:HEM501 0.0 25.3 1.0 ND B:HEM501 1.9 25.7 1.0 NA B:HEM501 2.0 28.8 1.0 NB B:HEM501 2.1 25.5 1.0 NC B:HEM501 2.1 22.4 1.0 O B:HOH710 2.2 42.5 1.0 SG B:CYS401 2.3 25.9 1.0 C1D B:HEM501 2.9 23.6 1.0 C4D B:HEM501 3.0 25.9 1.0 C4A B:HEM501 3.0 27.9 1.0 C1A B:HEM501 3.0 28.5 1.0 C4B B:HEM501 3.0 27.1 1.0 C1B B:HEM501 3.1 28.2 1.0 C4C B:HEM501 3.1 24.0 1.0 C1C B:HEM501 3.1 23.4 1.0 CB B:CYS401 3.4 30.1 1.0 CHB B:HEM501 3.4 27.0 1.0 CHD B:HEM501 3.4 22.9 1.0 CHA B:HEM501 3.4 24.6 1.0 CHC B:HEM501 3.5 24.4 1.0 CA B:CYS401 4.1 26.0 1.0 C2D B:HEM501 4.2 23.1 1.0 C3D B:HEM501 4.2 24.4 1.0 C3A B:HEM501 4.2 30.5 1.0 C2A B:HEM501 4.2 29.6 1.0 C2C B:HEM501 4.3 22.5 1.0 C3C B:HEM501 4.3 23.4 1.0 C2B B:HEM501 4.3 28.2 1.0 C3B B:HEM501 4.3 25.8 1.0 O B:ALA265 4.8 23.3 1.0 N B:GLY403 4.8 26.9 1.0 C B:CYS401 4.8 24.3 1.0 C16 B:TES503 4.8 69.8 1.0

C.G.Acevedo-Rocha, C.Gamble, R.Lonsdale, A.Li, N.Nett, S.Hoebenreich, J.Lingnau, C.Wirtz, C.Fares, H.Hinrichs, A.Deege, A.J.Mulholland, Y.Nov, D.Leys, A.W.Munro, M.T.Reetz. Regio- and Diastereoselective Hydroxylation of Steroids Using P450-BM3: Readdressing the Numbers Problem in Directed Evolution To Be Published.