Iron in PDB 8abs: Crystal Structure of CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid

The structure of Crystal Structure of CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid, PDB code: 8abs was solved by I.K.Jozwik, H.J.Rozeboom, A.-M.W.H.Thunnissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.84 / 1.75
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.03, 78.03, 187.857, 90, 90, 90
R / Rfree (%)	18.8 / 20.6

The binding sites of Iron atom in the Crystal Structure of CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid (pdb code 8abs). 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 CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid, PDB code: 8abs:

Iron binding site 1 out of 1 in the Crystal Structure of CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid


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 CYP109A2 From Bacillus Megaterium Bound with Testosterone and Putative Ligand 4,6-Dimethyloctanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:29.6 occ:1.00 FE A:HEB501 0.0 29.6 1.0 NB A:HEB501 2.0 31.3 1.0 NA A:HEB501 2.0 31.7 1.0 ND A:HEB501 2.1 30.6 1.0 NC A:HEB501 2.1 31.7 1.0 SG A:CYS351 2.4 32.4 1.0 C1B A:HEB501 3.0 31.8 1.0 C4B A:HEB501 3.0 29.6 1.0 C4A A:HEB501 3.0 30.1 1.0 C4C A:HEB501 3.1 32.7 1.0 C1C A:HEB501 3.1 31.9 1.0 C1D A:HEB501 3.1 31.6 1.0 C1A A:HEB501 3.1 32.5 1.0 C4D A:HEB501 3.1 30.3 1.0 HB2 A:CYS351 3.2 37.0 1.0 CB A:CYS351 3.3 30.8 1.0 CHB A:HEB501 3.4 31.0 1.0 CHD A:HEB501 3.4 33.4 1.0 CHC A:HEB501 3.4 29.3 1.0 HB1 A:ALA241 3.4 41.9 1.0 CHA A:HEB501 3.5 32.7 1.0 HA A:CYS351 3.6 37.8 1.0 H A:GLY353 3.8 39.1 1.0 HAG A:W2L502 3.9 50.9 1.0 CA A:CYS351 4.0 31.4 1.0 HAF A:W2L502 4.0 50.8 1.0 HAE A:W2L502 4.1 50.1 1.0 HB3 A:CYS351 4.2 37.0 1.0 HD1 A:PHE344 4.2 38.4 1.0 C3B A:HEB501 4.2 30.1 1.0 C3A A:HEB501 4.2 30.3 1.0 C2B A:HEB501 4.3 30.6 1.0 C3C A:HEB501 4.3 32.6 1.0 C2C A:HEB501 4.3 31.2 1.0 C2A A:HEB501 4.3 30.8 1.0 C2D A:HEB501 4.3 32.9 1.0 C3D A:HEB501 4.3 31.9 1.0 H A:LEU352 4.4 38.8 1.0 HHB A:HEB501 4.4 37.3 1.0 CB A:ALA241 4.4 34.9 1.0 HHC A:HEB501 4.4 35.2 1.0 HHD A:HEB501 4.4 40.2 1.0 HHA A:HEB501 4.4 39.3 1.0 HA3 A:GLY353 4.6 41.0 1.0 N A:GLY353 4.6 32.5 1.0 C A:CYS351 4.7 29.3 1.0 CAD A:W2L502 4.7 42.4 1.0 N A:LEU352 4.7 32.3 1.0 CAC A:W2L502 4.7 42.3 1.0 HB3 A:ALA241 4.7 41.9 1.0 HB2 A:ALA241 4.7 41.9 1.0 HG21 A:THR245 4.8 43.1 1.0 HAH A:W2L502 4.9 50.9 1.0 CAB A:W2L502 5.0 41.7 1.0 O A:ALA241 5.0 35.8 1.0 HE1 A:PHE344 5.0 38.0 1.0

I.K.Jozwik, E.Bombino, A.Abdulmughni, P.Hartz, H.J.Rozeboom, H.Wijma, R.Bernhardt, A.-M.W.H.Thunnissen. Regio- and Stereoselective Steroid Hydroxylation By CYP109A2 From Bacillus Megaterium Explored with X-Ray Crystallography and Computational Modeling To Be Published.