Iron in PDB 6h1s: Structure of the BM3 Heme Domain in Complex with Fluconazole

All present enzymatic activity of Structure of the BM3 Heme Domain in Complex with Fluconazole:
1.14.14.1; 1.6.2.4;

The structure of Structure of the BM3 Heme Domain in Complex with Fluconazole, PDB code: 6h1s was solved by L.N.Jeffreys, A.W.M.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.35 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.937, 119.291, 146.494, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.4

The structure of Structure of the BM3 Heme Domain in Complex with Fluconazole also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Iron atom in the Structure of the BM3 Heme Domain in Complex with Fluconazole (pdb code 6h1s). 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 the BM3 Heme Domain in Complex with Fluconazole, PDB code: 6h1s:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the BM3 Heme Domain in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:22.1 occ:1.00 FE A:HEM502 0.0 22.1 1.0 ND A:HEM502 1.9 21.1 1.0 NA A:HEM502 2.0 24.0 1.0 N5 A:TPF501 2.0 24.9 1.0 NC A:HEM502 2.0 22.6 1.0 NB A:HEM502 2.1 20.8 1.0 SG A:CYS400 2.3 22.4 1.0 C1D A:HEM502 2.9 22.1 1.0 C4D A:HEM502 3.0 23.6 1.0 C4A A:HEM502 3.0 21.7 1.0 C4C A:HEM502 3.0 21.8 1.0 C1B A:HEM502 3.0 21.6 1.0 C6 A:TPF501 3.0 25.2 1.0 C7 A:TPF501 3.1 26.3 1.0 C1A A:HEM502 3.1 20.6 1.0 C4B A:HEM502 3.1 21.6 1.0 C1C A:HEM502 3.1 21.5 1.0 CB A:CYS400 3.4 19.1 1.0 CHD A:HEM502 3.4 22.2 1.0 CHB A:HEM502 3.4 22.3 1.0 CHA A:HEM502 3.5 21.4 1.0 CHC A:HEM502 3.5 21.4 1.0 CA A:CYS400 4.0 18.6 1.0 N4 A:TPF501 4.1 26.7 1.0 C2D A:HEM502 4.2 22.1 1.0 C3C A:HEM502 4.2 21.1 1.0 C3D A:HEM502 4.2 22.3 1.0 C2C A:HEM502 4.2 21.6 1.0 N6 A:TPF501 4.2 25.1 1.0 C3A A:HEM502 4.2 22.8 1.0 C2A A:HEM502 4.3 23.6 1.0 C2B A:HEM502 4.3 18.7 1.0 C3B A:HEM502 4.3 19.7 1.0 C A:CYS400 4.8 20.1 1.0 N A:ILE401 5.0 19.9 1.0 N A:GLY402 5.0 22.7 1.0

Iron binding site 2 out of 2 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the BM3 Heme Domain in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:20.0 occ:1.00 FE B:HEM502 0.0 20.0 1.0 NA B:HEM502 1.9 19.5 1.0 NC B:HEM502 2.0 18.8 1.0 ND B:HEM502 2.0 18.2 1.0 NB B:HEM502 2.1 19.3 1.0 N5 B:TPF501 2.1 24.4 0.5 N5 B:TPF501 2.2 23.8 0.5 SG B:CYS400 2.2 20.5 1.0 C4A B:HEM502 3.0 21.2 1.0 C1D B:HEM502 3.0 20.1 1.0 C1B B:HEM502 3.0 21.8 1.0 C1A B:HEM502 3.0 19.8 1.0 C4D B:HEM502 3.0 17.7 1.0 C4B B:HEM502 3.0 19.9 1.0 C7 B:TPF501 3.0 24.8 0.5 C7 B:TPF501 3.1 25.4 0.5 C4C B:HEM502 3.1 19.6 1.0 C1C B:HEM502 3.1 21.8 1.0 C6 B:TPF501 3.2 34.2 0.5 C6 B:TPF501 3.2 33.0 0.5 CB B:CYS400 3.3 20.3 1.0 CHB B:HEM502 3.4 20.3 1.0 CHA B:HEM502 3.4 18.8 1.0 CHD B:HEM502 3.4 20.2 1.0 CHC B:HEM502 3.5 19.2 1.0 CA B:CYS400 4.0 18.8 1.0 C2A B:HEM502 4.2 23.1 1.0 C3A B:HEM502 4.2 20.6 1.0 N6 B:TPF501 4.2 25.9 0.5 N6 B:TPF501 4.2 26.1 0.5 C3C B:HEM502 4.2 20.9 1.0 N4 B:TPF501 4.2 32.2 0.5 C2C B:HEM502 4.2 22.2 1.0 N4 B:TPF501 4.3 31.4 0.5 C2B B:HEM502 4.3 19.4 1.0 C3B B:HEM502 4.3 18.2 1.0 C3D B:HEM502 4.3 18.9 1.0 C2D B:HEM502 4.3 21.1 1.0 C B:CYS400 4.8 21.4 1.0 N B:GLY402 4.9 19.8 1.0

L.N.Jeffreys, H.Poddar, M.Golovanova, C.W.Levy, H.M.Girvan, K.J.Mclean, M.W.Voice, D.Leys, A.W.Munro. Novel Insights Into P450 BM3 Interactions with Fda-Approved Antifungal Azole Drugs. Sci Rep V. 9 1577 2019.
ISSN: ESSN 2045-2322
PubMed: 30733479
DOI: 10.1038/S41598-018-37330-Y