Iron in PDB 7y98: Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone

The structure of Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone, PDB code: 7y98 was solved by P.P.Shen, J.-W.Huang, X.Li, W.D.Liu, C.-C.Chen, R.-T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.65 / 2.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.722, 95.703, 78.987, 90, 104.3, 90
R / Rfree (%)	23.7 / 27.6

The binding sites of Iron atom in the Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone (pdb code 7y98). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone, PDB code: 7y98:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP109B4 From Bacillus Sonorensis 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 Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:33.0 occ:1.00 FE A:HEM501 0.0 33.0 1.0 NC A:HEM501 2.0 31.7 1.0 ND A:HEM501 2.0 46.5 1.0 NA A:HEM501 2.0 34.3 1.0 NB A:HEM501 2.0 46.5 1.0 SG A:CYS351 2.3 64.1 1.0 C1C A:HEM501 3.0 36.7 1.0 C4B A:HEM501 3.0 38.1 1.0 C4D A:HEM501 3.0 41.4 1.0 C4C A:HEM501 3.0 37.2 1.0 C1A A:HEM501 3.0 40.8 1.0 C1D A:HEM501 3.1 41.8 1.0 C4A A:HEM501 3.1 36.6 1.0 C1B A:HEM501 3.1 40.4 1.0 CB A:CYS351 3.4 40.4 1.0 CHC A:HEM501 3.4 37.2 1.0 CHA A:HEM501 3.4 40.1 1.0 CHD A:HEM501 3.5 40.6 1.0 CHB A:HEM501 3.5 38.2 1.0 O A:ALA241 3.9 33.0 1.0 CA A:CYS351 4.2 36.5 1.0 C2C A:HEM501 4.2 38.4 1.0 C3C A:HEM501 4.2 36.7 1.0 C3B A:HEM501 4.3 41.7 1.0 C3D A:HEM501 4.3 42.0 1.0 C2A A:HEM501 4.3 41.2 1.0 C3A A:HEM501 4.3 42.3 1.0 C2B A:HEM501 4.3 41.8 1.0 C2D A:HEM501 4.3 42.0 1.0 O17 A:TES502 4.3 44.1 1.0 CB A:ALA241 4.5 36.6 1.0 N A:GLY353 4.7 36.0 1.0 C A:ALA241 4.8 38.8 1.0 C A:CYS351 4.8 35.2 1.0 C16 A:TES502 4.9 54.7 1.0 N A:LEU352 4.9 38.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of CYP109B4 From Bacillus Sonorensis in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:56.6 occ:1.00 FE B:HEM501 0.0 56.6 1.0 NC B:HEM501 2.0 35.6 1.0 NA B:HEM501 2.0 47.2 1.0 ND B:HEM501 2.1 47.7 1.0 NB B:HEM501 2.1 42.3 1.0 SG B:CYS351 2.3 50.9 1.0 C1C B:HEM501 3.0 43.3 1.0 C1A B:HEM501 3.0 46.2 1.0 C4C B:HEM501 3.0 40.1 1.0 C4A B:HEM501 3.1 45.8 1.0 C4D B:HEM501 3.1 44.9 1.0 C4B B:HEM501 3.1 38.4 1.0 C1D B:HEM501 3.1 43.8 1.0 O3 B:TES502 3.1 89.1 1.0 C1B B:HEM501 3.1 41.3 1.0 CB B:CYS351 3.4 41.2 1.0 CHC B:HEM501 3.4 40.8 1.0 CHA B:HEM501 3.4 43.0 1.0 CHD B:HEM501 3.4 36.3 1.0 CHB B:HEM501 3.5 43.8 1.0 O B:ALA241 3.9 35.9 1.0 C3 B:TES502 4.2 80.7 1.0 CA B:CYS351 4.2 45.2 1.0 C2C B:HEM501 4.2 39.5 1.0 C3A B:HEM501 4.3 45.8 1.0 C3C B:HEM501 4.3 33.5 1.0 C2A B:HEM501 4.3 51.1 1.0 C3D B:HEM501 4.3 48.8 1.0 C2D B:HEM501 4.3 48.6 1.0 C3B B:HEM501 4.3 47.2 1.0 C2B B:HEM501 4.3 46.0 1.0 C2 B:TES502 4.6 74.9 1.0 CB B:ALA241 4.6 38.8 1.0 N B:GLY353 4.8 39.8 1.0 C B:CYS351 4.8 40.3 1.0 C B:ALA241 4.8 40.1 1.0 N B:LEU352 4.9 45.6 1.0

X.Zhang, P.Shen, J.Zhao, Y.Chen, X.Li, J.W.Huang, L.Zhang, Q.Li, C.Gao, Q.Xing, C.C.Chen, R.T.Guo, A.Li. Rationally Controlling Selective Steroid Hydroxylation Via Scaffold Sampling of A P450 Family Acs Catalysis V. 13 1280 2023.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C04906