Iron in PDB 5em4: Structure of CYP2B4 F244W in A Ligand Free Conformation

All present enzymatic activity of Structure of CYP2B4 F244W in A Ligand Free Conformation:
1.14.14.1;

The structure of Structure of CYP2B4 F244W in A Ligand Free Conformation, PDB code: 5em4 was solved by M.B.Shah, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.08 / 3.02
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	92.030, 92.030, 151.850, 90.00, 90.00, 120.00
R / Rfree (%)	22.8 / 28.7

The binding sites of Iron atom in the Structure of CYP2B4 F244W in A Ligand Free Conformation (pdb code 5em4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of CYP2B4 F244W in A Ligand Free Conformation, PDB code: 5em4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of CYP2B4 F244W in A Ligand Free Conformation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of CYP2B4 F244W in A Ligand Free Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:70.4 occ:1.00 FE A:HEM501 0.0 70.4 1.0 ND A:HEM501 1.9 76.7 1.0 NA A:HEM501 2.0 67.0 1.0 NC A:HEM501 2.1 64.5 1.0 NB A:HEM501 2.1 62.4 1.0 SG A:CYS436 2.3 62.1 1.0 C4D A:HEM501 2.9 73.1 1.0 C1D A:HEM501 2.9 73.0 1.0 C1A A:HEM501 2.9 66.6 1.0 C4A A:HEM501 3.0 72.1 1.0 C4B A:HEM501 3.0 64.0 1.0 C1B A:HEM501 3.0 60.2 1.0 C4C A:HEM501 3.0 66.6 1.0 C1C A:HEM501 3.1 66.4 1.0 CHA A:HEM501 3.3 70.6 1.0 CB A:CYS436 3.4 57.5 1.0 CHD A:HEM501 3.4 71.7 1.0 CHC A:HEM501 3.4 64.8 1.0 CHB A:HEM501 3.4 63.9 1.0 C2A A:HEM501 4.1 73.8 1.0 C3A A:HEM501 4.2 76.7 1.0 C3D A:HEM501 4.2 68.6 1.0 C2D A:HEM501 4.2 65.8 1.0 CA A:CYS436 4.2 59.3 1.0 C2B A:HEM501 4.2 64.9 1.0 C3C A:HEM501 4.3 62.2 1.0 C2C A:HEM501 4.3 64.3 1.0 C3B A:HEM501 4.3 65.5 1.0 CB A:ALA298 4.3 64.1 1.0 N A:GLY438 4.7 74.4 1.0 N A:LEU437 4.7 59.9 1.0 C A:CYS436 4.8 55.9 1.0 O A:ALA298 4.9 86.9 1.0 C A:ALA298 4.9 72.4 1.0

Iron binding site 2 out of 2 in the Structure of CYP2B4 F244W in A Ligand Free Conformation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of CYP2B4 F244W in A Ligand Free Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:67.5 occ:1.00 FE B:HEM501 0.0 67.5 1.0 ND B:HEM501 1.8 70.8 1.0 NA B:HEM501 1.9 66.2 1.0 NC B:HEM501 2.0 58.7 1.0 NB B:HEM501 2.1 58.6 1.0 SG B:CYS436 2.4 64.0 1.0 C1D B:HEM501 2.8 71.6 1.0 C4D B:HEM501 2.8 73.6 1.0 C1A B:HEM501 2.9 69.1 1.0 C4C B:HEM501 3.0 64.2 1.0 C4A B:HEM501 3.0 67.5 1.0 C1B B:HEM501 3.0 58.1 1.0 C4B B:HEM501 3.0 59.1 1.0 C1C B:HEM501 3.1 59.5 1.0 CB B:CYS436 3.3 67.5 1.0 CHD B:HEM501 3.3 70.2 1.0 CHA B:HEM501 3.3 71.8 1.0 CHB B:HEM501 3.4 65.8 1.0 CHC B:HEM501 3.5 57.8 1.0 C2D B:HEM501 4.1 68.5 1.0 C3D B:HEM501 4.1 66.3 1.0 C2A B:HEM501 4.1 74.2 1.0 CA B:CYS436 4.1 65.3 1.0 C3A B:HEM501 4.1 72.6 1.0 C3C B:HEM501 4.2 62.3 1.0 C2C B:HEM501 4.2 64.6 1.0 C2B B:HEM501 4.2 57.0 1.0 C3B B:HEM501 4.3 58.0 1.0 CB B:ALA298 4.5 75.5 1.0 N B:GLY438 4.7 78.3 1.0 N B:LEU437 4.7 76.8 1.0 C B:CYS436 4.7 66.3 1.0 O B:ALA298 4.9 83.9 1.0

J.Liu, M.B.Shah, Q.Zhang, C.D.Stout, J.R.Halpert, P.R.Wilderman. Coumarin Derivatives As Substrate Probes of Mammalian Cytochromes P450 2B4 and 2B6: Assessing the Importance of 7-Alkoxy Chain Length, Halogen Substitution, and Non-Active Site Mutations. Biochemistry V. 55 1997 2016.
ISSN: ISSN 0006-2960
PubMed: 26982502
DOI: 10.1021/ACS.BIOCHEM.5B01330