Iron in PDB 3kx4: Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E

All present enzymatic activity of Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E:
1.14.14.1;

The structure of Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E, PDB code: 3kx4 was solved by H.M.Girvan, C.W.Levy, D.Leys, A.W.Munro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.76 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.540, 152.830, 59.710, 90.00, 94.64, 90.00
R / Rfree (%)	16.3 / 21

The binding sites of Iron atom in the Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E (pdb code 3kx4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E, PDB code: 3kx4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe999 b:15.1 occ:1.00 FE A:HEM999 0.0 15.1 1.0 NA A:HEM999 2.0 15.6 1.0 ND A:HEM999 2.0 16.9 1.0 NB A:HEM999 2.1 17.9 1.0 NC A:HEM999 2.1 16.3 1.0 SG A:CYS400 2.3 14.5 1.0 O A:HOH627 2.9 32.3 1.0 C4D A:HEM999 3.1 16.0 1.0 C1D A:HEM999 3.1 15.0 1.0 C4A A:HEM999 3.1 12.9 1.0 C1B A:HEM999 3.1 14.3 1.0 C1A A:HEM999 3.1 16.2 1.0 C4C A:HEM999 3.1 13.4 1.0 C4B A:HEM999 3.1 16.5 1.0 C1C A:HEM999 3.1 16.2 1.0 CB A:CYS400 3.4 12.2 1.0 CHA A:HEM999 3.4 13.5 1.0 CHD A:HEM999 3.4 12.8 1.0 CHB A:HEM999 3.4 15.5 1.0 CHC A:HEM999 3.5 17.7 1.0 CA A:CYS400 3.9 18.4 1.0 O A:ALA264 4.0 19.6 1.0 C3A A:HEM999 4.3 13.9 1.0 C2B A:HEM999 4.3 12.3 1.0 C2A A:HEM999 4.3 16.9 1.0 C2D A:HEM999 4.3 17.6 1.0 C3D A:HEM999 4.3 15.2 1.0 C3B A:HEM999 4.3 15.1 1.0 C3C A:HEM999 4.3 14.9 1.0 C2C A:HEM999 4.3 15.8 1.0 O A:HOH785 4.4 35.6 1.0 N A:GLY402 4.6 15.3 1.0 CB A:ALA264 4.6 21.4 1.0 C A:CYS400 4.7 16.1 1.0 N A:GLU401 4.8 14.2 1.0 C A:ALA264 4.8 17.8 1.0 CA A:GLY402 4.9 20.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Bacillus Megaterium BM3 Heme Domain Mutant I401E within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe999 b:14.0 occ:1.00 FE B:HEM999 0.0 14.0 1.0 NA B:HEM999 2.1 14.7 1.0 NB B:HEM999 2.1 14.2 1.0 ND B:HEM999 2.1 14.2 1.0 NC B:HEM999 2.1 15.2 1.0 SG B:CYS400 2.3 12.1 1.0 O B:HOH722 2.8 26.2 1.0 C4B B:HEM999 3.1 11.8 1.0 C4D B:HEM999 3.1 16.8 1.0 C1B B:HEM999 3.1 10.8 1.0 C1A B:HEM999 3.1 14.2 1.0 C1D B:HEM999 3.1 14.9 1.0 C4A B:HEM999 3.1 14.9 1.0 C4C B:HEM999 3.1 15.7 1.0 C1C B:HEM999 3.2 12.8 1.0 CB B:CYS400 3.3 11.9 1.0 CHA B:HEM999 3.4 11.9 1.0 CHD B:HEM999 3.5 14.4 1.0 CHB B:HEM999 3.5 12.8 1.0 CHC B:HEM999 3.5 12.6 1.0 CA B:CYS400 3.9 13.4 1.0 O B:ALA264 4.3 20.3 1.0 C3B B:HEM999 4.3 13.5 1.0 C2B B:HEM999 4.3 14.9 1.0 C3D B:HEM999 4.3 15.7 1.0 C2A B:HEM999 4.3 13.9 1.0 C3A B:HEM999 4.3 13.5 1.0 C2D B:HEM999 4.3 16.1 1.0 C3C B:HEM999 4.4 16.9 1.0 O B:HOH844 4.4 29.7 1.0 C2C B:HEM999 4.4 15.5 1.0 N B:GLY402 4.6 15.9 1.0 C B:CYS400 4.6 13.8 1.0 N B:GLU401 4.6 17.0 1.0 CB B:ALA264 4.7 20.5 1.0 C B:ALA264 4.9 18.2 1.0 CA B:GLY402 5.0 15.0 1.0

H.M.Girvan, C.W.Levy, P.Williams, K.Fisher, M.R.Cheesman, S.E.Rigby, D.Leys, A.W.Munro. Glutamate-Haem Ester Bond Formation Is Disfavoured in Flavocytochrome P450 BM3: Characterization of Glutamate Substitution Mutants at the Haem Site of P450 BM3. Biochem.J. V. 427 455 2010.
ISSN: ISSN 0264-6021
PubMed: 20180779
DOI: 10.1042/BJ20091603