Iron in PDB 3dgi: Crystal Structure of F87A/T268A Mutant of Cyp BM3

All present enzymatic activity of Crystal Structure of F87A/T268A Mutant of Cyp BM3:
1.14.14.1;

The structure of Crystal Structure of F87A/T268A Mutant of Cyp BM3, PDB code: 3dgi was solved by I.Le Trong, J.H.Katayama, R.A.Totah, R.E.Stenkamp, E.P.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.36 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.934, 146.625, 63.515, 90.00, 97.36, 90.00
R / Rfree (%)	17.7 / 22

The binding sites of Iron atom in the Crystal Structure of F87A/T268A Mutant of Cyp BM3 (pdb code 3dgi). 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 F87A/T268A Mutant of Cyp BM3, PDB code: 3dgi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of F87A/T268A Mutant of Cyp BM3


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 F87A/T268A Mutant of Cyp BM3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:31.2 occ:1.00 FE A:HEM501 0.0 31.2 1.0 ND A:HEM501 2.0 31.7 1.0 NB A:HEM501 2.0 30.7 1.0 NC A:HEM501 2.0 30.6 1.0 NA A:HEM501 2.1 32.1 1.0 SG A:CYS400 2.3 33.0 1.0 O A:DMS503 2.3 74.5 1.0 C4B A:HEM501 3.0 30.8 1.0 C1C A:HEM501 3.0 30.0 1.0 C1D A:HEM501 3.0 31.3 1.0 C4D A:HEM501 3.1 30.9 1.0 C4C A:HEM501 3.1 32.5 1.0 C1A A:HEM501 3.1 29.1 1.0 C1B A:HEM501 3.1 31.1 1.0 C4A A:HEM501 3.1 33.2 1.0 CB A:CYS400 3.3 31.8 1.0 CHC A:HEM501 3.3 33.3 1.0 CHD A:HEM501 3.4 31.6 1.0 CHA A:HEM501 3.4 28.6 1.0 CHB A:HEM501 3.5 32.7 1.0 S A:DMS503 3.5 74.5 1.0 CA A:CYS400 4.0 31.2 1.0 C2C A:HEM501 4.2 31.9 1.0 C3B A:HEM501 4.2 30.6 1.0 C3C A:HEM501 4.3 30.3 1.0 C2D A:HEM501 4.3 33.5 1.0 C3D A:HEM501 4.3 31.5 1.0 C2B A:HEM501 4.3 30.4 1.0 C2A A:HEM501 4.3 30.1 1.0 C3A A:HEM501 4.4 30.2 1.0 C2 A:DMS503 4.5 74.3 1.0 C A:CYS400 4.8 31.8 1.0 N A:GLY402 4.9 32.4 1.0 N A:ILE401 5.0 32.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of F87A/T268A Mutant of Cyp BM3


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 F87A/T268A Mutant of Cyp BM3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:30.7 occ:1.00 FE B:HEM501 0.0 30.7 1.0 NB B:HEM501 2.0 29.6 1.0 NA B:HEM501 2.0 30.3 1.0 O B:DMS504 2.0 75.1 1.0 NC B:HEM501 2.1 30.5 1.0 ND B:HEM501 2.1 30.8 1.0 SG B:CYS400 2.3 30.3 1.0 C4B B:HEM501 3.0 31.3 1.0 C1A B:HEM501 3.0 28.3 1.0 C1C B:HEM501 3.0 29.4 1.0 C4D B:HEM501 3.0 29.4 1.0 C4C B:HEM501 3.0 31.1 1.0 C1B B:HEM501 3.1 28.9 1.0 C4A B:HEM501 3.1 29.2 1.0 C1D B:HEM501 3.1 31.7 1.0 CB B:CYS400 3.3 33.6 1.0 CHA B:HEM501 3.3 28.5 1.0 CHC B:HEM501 3.4 29.9 1.0 CHB B:HEM501 3.4 29.4 1.0 CHD B:HEM501 3.4 31.3 1.0 S B:DMS504 3.8 75.5 1.0 CA B:CYS400 4.0 32.7 1.0 C3B B:HEM501 4.2 31.0 1.0 C2C B:HEM501 4.2 31.8 1.0 C3C B:HEM501 4.2 32.5 1.0 C2B B:HEM501 4.3 29.2 1.0 C2A B:HEM501 4.3 32.5 1.0 C3A B:HEM501 4.3 29.3 1.0 C3D B:HEM501 4.3 31.2 1.0 C2D B:HEM501 4.4 30.2 1.0 C1 B:DMS504 4.6 75.4 1.0 C B:CYS400 4.8 33.3 1.0 C2 B:DMS504 4.8 75.5 1.0 N B:ILE401 4.9 32.7 1.0 N B:GLY402 4.9 32.7 1.0

J.H.Katayama, A.Roberts, R.Kaspera, I.Le Trong, R.E.Stenkamp, J.Thompson, R.A.Totah. Homolytic Versus Heterolytic Dioxygen Bond Cleavage in Cytochrome P450 BM3. To Be Published.