Iron in PDB 6ly4: The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone

All present enzymatic activity of The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone:
1.14.14.1; 1.6.2.4;

The structure of The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone, PDB code: 6ly4 was solved by Y.Peng, J.Chen, J.Zhou, A.Li, M.T.Reetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.60 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.543, 55.738, 94.396, 90.00, 94.34, 90.00
R / Rfree (%)	15.9 / 19.3

The binding sites of Iron atom in the The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone (pdb code 6ly4). 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 The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone, PDB code: 6ly4:

Iron binding site 1 out of 1 in the The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of the BM3 Mutant Lg-23 in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe511 b:9.3 occ:1.00 FE A:HEM511 0.0 9.3 1.0 ND A:HEM511 1.9 9.6 1.0 NA A:HEM511 2.0 9.5 1.0 NC A:HEM511 2.1 9.1 1.0 NB A:HEM511 2.1 9.0 1.0 N3 A:IMD502 2.2 9.7 1.0 SG A:CYS400 2.3 10.1 1.0 C1D A:HEM511 2.9 9.7 1.0 C4D A:HEM511 3.0 9.9 1.0 C2 A:IMD502 3.0 7.5 1.0 C4C A:HEM511 3.0 9.3 1.0 C1A A:HEM511 3.0 9.8 1.0 C4A A:HEM511 3.0 9.5 1.0 C4B A:HEM511 3.0 8.9 1.0 C1B A:HEM511 3.0 9.8 1.0 C1C A:HEM511 3.1 10.0 1.0 C4 A:IMD502 3.2 9.6 1.0 CHD A:HEM511 3.4 11.0 1.0 CB A:CYS400 3.4 6.9 1.0 CHA A:HEM511 3.4 10.9 1.0 CHB A:HEM511 3.4 9.7 1.0 CHC A:HEM511 3.5 8.8 1.0 CA A:CYS400 4.1 9.7 1.0 N1 A:IMD502 4.2 11.0 1.0 C3A A:HEM511 4.2 10.0 1.0 C2D A:HEM511 4.2 10.1 1.0 C3D A:HEM511 4.2 10.2 1.0 C2A A:HEM511 4.2 10.0 1.0 C3C A:HEM511 4.2 9.3 1.0 C5 A:IMD502 4.3 9.0 1.0 C2C A:HEM511 4.3 9.3 1.0 C2B A:HEM511 4.3 9.3 1.0 C3B A:HEM511 4.3 9.0 1.0 N A:GLY402 4.9 7.6 1.0 C A:CYS400 4.9 10.3 1.0 OG1 A:THR268 5.0 7.3 1.0

A.Li, C.G.Acevedo-Rocha, L.D'amore, J.Chen, Y.Peng, M.Garcia-Borras, C.Gao, J.Zhu, H.Rickerby, S.Osuna, J.Zhou, M.T.Reetz. Regio- and Stereoselective Steroid Hydroxylation at the C7-Position By Cytochrome P450 Monooxygenase Mutants. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32243054
DOI: 10.1002/ANIE.202003139