Iron in PDB 6yci: Crystal Structure of Gcoa T296G Bound to Guaiacol

The structure of Crystal Structure of Gcoa T296G Bound to Guaiacol, PDB code: 6yci was solved by D.J.Hinchen, S.J.B.Mallinson, M.D.Allen, E.S.Ellis, G.T.Beckham, J.L.Dubois, J.E.Mcgeehan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.52 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	104.065, 104.065, 116.731, 90, 90, 90
R / Rfree (%)	16.6 / 18.7

The binding sites of Iron atom in the Crystal Structure of Gcoa T296G Bound to Guaiacol (pdb code 6yci). 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 Gcoa T296G Bound to Guaiacol, PDB code: 6yci:

Iron binding site 1 out of 1 in the Crystal Structure of Gcoa T296G Bound to Guaiacol


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 Gcoa T296G Bound to Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.8 occ:1.00 FE A:HEM501 0.0 23.8 1.0 NA A:HEM501 2.0 21.6 1.0 NC A:HEM501 2.0 23.3 1.0 NB A:HEM501 2.0 25.1 1.0 ND A:HEM501 2.1 23.7 1.0 SG A:CYS356 2.4 24.2 1.0 C4A A:HEM501 3.0 22.3 1.0 C4C A:HEM501 3.0 23.1 1.0 C1A A:HEM501 3.0 23.3 1.0 C4B A:HEM501 3.0 21.3 1.0 C1B A:HEM501 3.1 22.9 1.0 C1C A:HEM501 3.1 21.9 1.0 C1D A:HEM501 3.1 24.8 1.0 C4D A:HEM501 3.1 24.3 1.0 HB2 A:CYS356 3.1 28.0 1.0 CB A:CYS356 3.3 23.3 1.0 HAAA A:JZ3502 3.3 37.0 1.0 CHB A:HEM501 3.4 24.1 1.0 CHD A:HEM501 3.4 23.8 1.0 CHC A:HEM501 3.4 22.0 1.0 CHA A:HEM501 3.4 23.4 1.0 HA A:CYS356 3.4 29.5 1.0 CA A:CYS356 3.9 24.6 1.0 HAAB A:JZ3502 3.9 37.0 1.0 CAA A:JZ3502 4.0 30.9 1.0 H A:GLY358 4.0 30.4 1.0 H A:ALA357 4.1 26.7 1.0 HAA A:JZ3502 4.1 37.0 1.0 HB3 A:CYS356 4.1 28.0 1.0 C3A A:HEM501 4.2 22.6 1.0 C2A A:HEM501 4.2 29.1 1.0 C3C A:HEM501 4.2 23.6 1.0 HD1 A:PHE349 4.2 29.0 1.0 C2B A:HEM501 4.2 26.1 1.0 C3B A:HEM501 4.3 22.7 1.0 C2C A:HEM501 4.3 24.4 1.0 C2D A:HEM501 4.3 23.3 1.0 C3D A:HEM501 4.3 22.4 1.0 HHB A:HEM501 4.4 28.9 1.0 HHD A:HEM501 4.4 28.5 1.0 HD12 A:ILE292 4.4 35.8 1.0 HHC A:HEM501 4.4 26.4 1.0 HHA A:HEM501 4.4 28.1 1.0 HAF A:JZ3502 4.6 31.4 1.0 HD11 A:ILE292 4.6 35.8 1.0 N A:ALA357 4.6 22.2 1.0 C A:CYS356 4.7 25.9 1.0 N A:GLY358 4.8 25.3 1.0 HA3 A:GLY358 4.9 30.5 1.0 CD1 A:ILE292 5.0 29.8 1.0

E.S.Ellis, D.J.Hinchen, A.Bleem, L.Bu, S.J.B.Mallinson, M.D.Allen, B.R.Streit, M.M.Machovina, Q.V.Doolin, W.E.Michener, C.W.Johnson, B.C.Knott, G.T.Beckham, J.E.Mcgeehan, J.L.Dubois. Engineering A Cytochrome P450 For Demethylation of Lignin-Derived Aromatic Aldehydes Jacs Au 2021.
DOI: 10.1021/JACSAU.0C00103