Iron in PDB 6vdq: Crystal Structure of Sfmd

All present enzymatic activity of Crystal Structure of Sfmd:
1.11.2.5;

The structure of Crystal Structure of Sfmd, PDB code: 6vdq was solved by I.Shin, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.22 / 1.78
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.9, 59.9, 155.759, 90, 90, 120
R / Rfree (%)	19.9 / 22.8

The binding sites of Iron atom in the Crystal Structure of Sfmd (pdb code 6vdq). 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 Crystal Structure of Sfmd, PDB code: 6vdq:

Iron binding site 1 out of 1 in the Crystal Structure of Sfmd


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 Sfmd within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:30.6 occ:1.00 FE A:HEC401 0.0 30.6 1.0 NB A:HEC401 2.0 29.7 1.0 NC A:HEC401 2.0 30.7 1.0 NA A:HEC401 2.0 29.6 1.0 ND A:HEC401 2.0 31.4 1.0 NE2 A:HIS313 2.1 31.7 1.0 NE2 A:HIS274 2.2 27.6 1.0 C1B A:HEC401 3.0 31.4 1.0 C4C A:HEC401 3.0 33.0 1.0 C4A A:HEC401 3.0 30.1 1.0 CD2 A:HIS313 3.0 32.7 1.0 C4B A:HEC401 3.0 29.4 1.0 C1C A:HEC401 3.0 32.2 1.0 C4D A:HEC401 3.0 32.4 1.0 C1D A:HEC401 3.1 35.2 1.0 C1A A:HEC401 3.1 30.3 1.0 CD2 A:HIS274 3.1 29.2 1.0 CE1 A:HIS313 3.1 30.6 1.0 CE1 A:HIS274 3.2 30.5 1.0 CHB A:HEC401 3.4 34.0 1.0 CHD A:HEC401 3.4 32.0 1.0 CHC A:HEC401 3.4 29.5 1.0 CHA A:HEC401 3.4 32.3 1.0 C2B A:HEC401 4.2 34.4 1.0 CG A:HIS313 4.2 31.0 1.0 ND1 A:HIS313 4.2 28.4 1.0 C3C A:HEC401 4.2 32.4 1.0 C3B A:HEC401 4.2 32.3 1.0 C3A A:HEC401 4.2 29.5 1.0 ND1 A:HIS274 4.3 28.9 1.0 CG A:HIS274 4.3 28.4 1.0 C2C A:HEC401 4.3 30.4 1.0 C2A A:HEC401 4.3 31.7 1.0 C3D A:HEC401 4.3 38.1 1.0 C2D A:HEC401 4.3 36.2 1.0

I.Shin, I.Davis, K.Nieves-Merced, Y.Wang, S.Mchardy, A.Liu. A Novel Catalytic Heme Cofactor in Sfmd with A Single Thioether Bond and A Bis-His Ligand Set Revealed By A De Novo Crystal Structural and Spectroscopic Study Chem Sci 2021.
ISSN: ESSN 2041-6539
DOI: 10.1039/D0SC06369J