Iron in PDB 6c94: Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016

All present enzymatic activity of Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016:
1.14.14.1;

The structure of Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016, PDB code: 6c94 was solved by M.-H.Hsu, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.59 / 2.72
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	109.891, 109.891, 126.659, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 21.7

The binding sites of Iron atom in the Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016 (pdb code 6c94). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016, PDB code: 6c94:

Iron binding site 1 out of 1 in the Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:36.2 occ:1.00 FE A:HEM600 0.0 36.2 1.0 ND A:HEM600 1.9 33.2 1.0 NB A:HEM600 1.9 38.2 1.0 NC A:HEM600 1.9 35.5 1.0 NA A:HEM600 1.9 34.1 1.0 N1 A:V16601 2.0 35.4 1.0 SG A:CYS448 2.2 35.6 1.0 C1B A:HEM600 3.0 41.0 1.0 C8 A:V16601 3.0 36.5 1.0 C1D A:HEM600 3.0 38.5 1.0 O A:V16601 3.0 43.5 1.0 C4B A:HEM600 3.0 39.1 1.0 C4C A:HEM600 3.0 39.7 1.0 C4A A:HEM600 3.0 36.2 1.0 C1A A:HEM600 3.0 37.9 1.0 C1C A:HEM600 3.0 36.9 1.0 C4D A:HEM600 3.0 35.9 1.0 CB A:CYS448 3.4 37.5 1.0 CHB A:HEM600 3.4 40.4 1.0 CHD A:HEM600 3.4 38.2 1.0 CHC A:HEM600 3.4 40.7 1.0 CHA A:HEM600 3.4 38.7 1.0 CA A:CYS448 4.1 38.6 1.0 C2B A:HEM600 4.2 43.0 1.0 C3B A:HEM600 4.2 43.1 1.0 C2D A:HEM600 4.2 36.7 1.0 N A:V16601 4.3 35.4 1.0 C3C A:HEM600 4.3 35.5 1.0 C3A A:HEM600 4.3 41.3 1.0 C2C A:HEM600 4.3 37.2 1.0 C2A A:HEM600 4.3 39.2 1.0 C3D A:HEM600 4.3 37.4 1.0 C A:CYS448 4.9 41.1 1.0 N A:GLY450 5.0 35.6 1.0

G.K.Jennings, M.H.Hsu, L.S.Shock, E.F.Johnson, J.C.Hackett. Noncovalent Interactions Dominate Dynamic Heme Distortion in Cytochrome P450 4B1. J. Biol. Chem. V. 293 11433 2018.
ISSN: ESSN 1083-351X
PubMed: 29858244
DOI: 10.1074/JBC.RA118.004044