Iron in PDB 5fyg: Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid

The structure of Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid, PDB code: 5fyg was solved by H.-R.Danesh-Azari, C.Spandolf, S.M.Hoffman, M.Weissenborn, B.Hauer, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.89 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.020, 71.310, 213.820, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.9

The binding sites of Iron atom in the Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid (pdb code 5fyg). 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 CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid, PDB code: 5fyg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1475 b:19.8 occ:1.00 FE A:HEM1475 0.0 19.8 1.0 ND A:HEM1475 1.9 19.0 1.0 NA A:HEM1475 2.0 17.3 1.0 NB A:HEM1475 2.0 18.2 1.0 NC A:HEM1475 2.1 19.2 1.0 SG A:CYS422 2.3 23.5 1.0 O13 A:12H1476 2.3 22.8 1.0 C4D A:HEM1475 2.9 18.9 1.0 C1D A:HEM1475 3.0 18.4 1.0 C4A A:HEM1475 3.0 18.8 1.0 C1B A:HEM1475 3.0 19.4 1.0 C1A A:HEM1475 3.0 17.9 1.0 C4B A:HEM1475 3.0 20.0 1.0 C4C A:HEM1475 3.0 18.0 1.0 C1C A:HEM1475 3.1 19.0 1.0 C1 A:12H1476 3.2 27.1 1.0 CB A:CYS422 3.3 21.6 1.0 CHB A:HEM1475 3.4 19.0 1.0 CHA A:HEM1475 3.4 18.7 1.0 CHD A:HEM1475 3.4 18.2 1.0 CHC A:HEM1475 3.5 18.3 1.0 O A:GLY311 4.0 26.4 1.0 CA A:CYS422 4.1 21.8 1.0 C3A A:HEM1475 4.2 18.6 1.0 C2D A:HEM1475 4.2 19.4 1.0 C2A A:HEM1475 4.2 19.5 1.0 C3D A:HEM1475 4.2 19.2 1.0 C2B A:HEM1475 4.3 18.9 1.0 C3B A:HEM1475 4.3 17.7 1.0 C3C A:HEM1475 4.3 18.1 1.0 C2C A:HEM1475 4.4 19.5 1.0 C2 A:12H1476 4.6 25.4 1.0 C A:GLY311 4.7 27.6 1.0 N A:GLY424 4.7 22.0 1.0 C A:CYS422 4.8 20.6 1.0 CA A:GLY311 4.8 27.4 1.0 N A:MET423 4.9 20.9 1.0

Iron binding site 2 out of 2 in the Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of CYP153A From Marinobacter Aquaeolei in Complex with Hydroxydodecanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1475 b:36.2 occ:1.00 FE B:HEM1475 0.0 36.2 1.0 ND B:HEM1475 1.9 39.3 1.0 NA B:HEM1475 2.0 39.7 1.0 NC B:HEM1475 2.1 31.5 1.0 NB B:HEM1475 2.1 32.7 1.0 O13 B:12H1476 2.2 37.8 1.0 SG B:CYS422 2.3 32.4 1.0 C1D B:HEM1475 2.9 35.9 1.0 C4D B:HEM1475 2.9 41.4 1.0 C4C B:HEM1475 3.0 32.1 1.0 C4A B:HEM1475 3.0 40.6 1.0 C1A B:HEM1475 3.0 42.5 1.0 C1B B:HEM1475 3.1 33.2 1.0 C4B B:HEM1475 3.1 32.3 1.0 C1C B:HEM1475 3.1 30.8 1.0 C1 B:12H1476 3.1 39.7 1.0 CHD B:HEM1475 3.4 32.1 1.0 CB B:CYS422 3.4 39.0 1.0 CHB B:HEM1475 3.4 36.7 1.0 CHA B:HEM1475 3.4 41.4 1.0 CHC B:HEM1475 3.5 31.8 1.0 O B:GLY311 4.1 35.3 1.0 CA B:CYS422 4.1 40.0 1.0 C2D B:HEM1475 4.2 37.0 1.0 C3D B:HEM1475 4.2 38.0 1.0 C3C B:HEM1475 4.2 33.5 1.0 C3A B:HEM1475 4.2 43.0 1.0 C2A B:HEM1475 4.3 41.2 1.0 C2C B:HEM1475 4.3 31.0 1.0 C2B B:HEM1475 4.3 31.6 1.0 C3B B:HEM1475 4.4 31.1 1.0 C2 B:12H1476 4.4 38.2 1.0 N B:GLY424 4.6 33.4 1.0 C B:GLY311 4.7 35.5 1.0 C B:CYS422 4.8 35.8 1.0 N B:MET423 4.8 36.1 1.0 CA B:GLY311 4.9 36.8 1.0

S.M.Hoffman, H.-R.Danesh Azari, C.Spandolf, M.Weissenborn, G.Grogan, B.Hauer. Structure-Guided Redesign of CYP153AM.Aqfor the Improved Terminal Hydroxylation of Fatty Acids Chemcatchem 2016.
ISSN: ESSN 1867-3899
DOI: 10.1002/CCTC.201600680