Iron in PDB 6laa: Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus

The structure of Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus, PDB code: 6laa was solved by L.L.Zhang, T.P.Ko, J.W.Huang, 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)	24.11 / 2.13
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.715, 94.715, 242.641, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 21

The binding sites of Iron atom in the Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus (pdb code 6laa). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus, PDB code: 6laa:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus


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 Full-Length CYP116B46 From Rhodococcus Coprophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe800 b:34.2 occ:1.00 FE A:HEM800 0.0 34.2 1.0 NC A:HEM800 1.9 27.3 1.0 NA A:HEM800 1.9 27.9 1.0 NB A:HEM800 2.0 35.1 1.0 ND A:HEM800 2.1 31.6 1.0 N1 A:IMD803 2.2 50.0 1.0 SG A:CYS385 2.3 36.4 1.0 C4A A:HEM800 2.9 32.6 1.0 C4C A:HEM800 3.0 33.6 1.0 C1C A:HEM800 3.0 32.5 1.0 C1A A:HEM800 3.0 33.8 1.0 C1B A:HEM800 3.0 30.9 1.0 C4B A:HEM800 3.0 30.2 1.0 C1D A:HEM800 3.1 34.9 1.0 C4D A:HEM800 3.1 30.3 1.0 C5 A:IMD803 3.2 42.7 1.0 C2 A:IMD803 3.2 50.1 1.0 CB A:CYS385 3.3 33.9 1.0 CHB A:HEM800 3.3 28.8 1.0 CHC A:HEM800 3.4 30.5 1.0 CHD A:HEM800 3.4 32.4 1.0 CHA A:HEM800 3.5 30.5 1.0 CA A:CYS385 4.0 36.2 1.0 C3A A:HEM800 4.1 29.2 1.0 C3C A:HEM800 4.2 30.5 1.0 C2C A:HEM800 4.2 33.5 1.0 C2A A:HEM800 4.2 32.3 1.0 C2B A:HEM800 4.2 36.2 1.0 C3B A:HEM800 4.2 33.3 1.0 C2D A:HEM800 4.3 31.2 1.0 C3D A:HEM800 4.3 34.5 1.0 C4 A:IMD803 4.4 45.5 1.0 N3 A:IMD803 4.4 48.7 1.0 N A:GLY387 4.6 33.9 1.0 C A:CYS385 4.6 33.2 1.0 N A:LEU386 4.6 38.0 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus


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 Full-Length CYP116B46 From Rhodococcus Coprophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:38.0 occ:1.00 FE1 A:FES801 0.0 38.0 1.0 S2 A:FES801 2.2 42.1 1.0 S1 A:FES801 2.2 42.0 1.0 SG A:CYS766 2.3 39.1 1.0 SG A:CYS736 2.3 37.3 1.0 FE2 A:FES801 2.8 38.3 1.0 CB A:CYS766 3.1 37.3 1.0 CB A:CYS736 3.4 39.5 1.0 N A:CYS736 4.1 37.4 1.0 N A:CYS766 4.2 37.7 1.0 CA A:CYS766 4.2 37.5 1.0 N A:GLY731 4.3 33.5 1.0 CA A:CYS736 4.3 38.8 1.0 CA A:GLU729 4.4 35.7 1.0 CB A:MET764 4.5 39.1 1.0 N A:GLU729 4.5 32.5 1.0 SG A:CYS728 4.5 39.5 1.0 N A:GLU730 4.7 36.1 1.0 CA A:GLY731 4.7 37.5 1.0 N A:THR735 4.7 41.3 1.0 SG A:CYS733 4.8 37.7 1.0 N A:GLY734 4.9 44.8 1.0 C A:GLU729 4.9 39.2 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Full-Length CYP116B46 From Rhodococcus Coprophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:38.3 occ:1.00 FE2 A:FES801 0.0 38.3 1.0 S2 A:FES801 2.2 42.1 1.0 S1 A:FES801 2.3 42.0 1.0 SG A:CYS733 2.3 37.7 1.0 SG A:CYS728 2.4 39.5 1.0 FE1 A:FES801 2.8 38.0 1.0 N A:CYS733 3.5 36.5 1.0 N A:CYS728 3.5 30.5 1.0 CB A:CYS733 3.6 33.6 1.0 N A:GLY734 3.7 44.8 1.0 CB A:CYS728 3.7 34.5 1.0 N A:GLU729 3.7 32.5 1.0 CA A:CYS733 3.9 39.9 1.0 CA A:CYS728 4.0 33.2 1.0 N A:THR735 4.0 41.3 1.0 C A:CYS733 4.1 40.4 1.0 N A:LEU732 4.2 36.0 1.0 C A:CYS728 4.3 31.3 1.0 SG A:CYS766 4.4 39.1 1.0 N A:GLY731 4.5 33.5 1.0 N A:GLU730 4.5 36.1 1.0 C A:ASP727 4.5 40.5 1.0 N A:ASP727 4.5 38.9 1.0 CA A:GLU729 4.6 35.7 1.0 CA A:GLY734 4.6 37.9 1.0 C A:LEU732 4.6 43.6 1.0 CB A:THR735 4.7 46.1 1.0 C A:GLY734 4.8 48.5 1.0 CB A:ASP727 4.8 39.6 1.0 SG A:CYS736 4.8 37.3 1.0 CA A:ASP727 4.8 38.1 1.0 C A:GLY731 4.8 32.9 1.0 CA A:THR735 4.9 48.3 1.0 CA A:GLY731 4.9 37.5 1.0 OG1 A:THR735 4.9 41.9 1.0 N A:CYS736 5.0 37.4 1.0 CA A:LEU732 5.0 39.8 1.0

L.L.Zhang, Z.Z.Xie, Z.W.Liu, S.Y.Zhou, L.X.Ma, W.D.Liu, J.W.Huang, T.P.Ko, X.Q.Li, Y.C.Hu, J.Min, X.J.Yu, R.T.Guo, C.C.Chen. Structural Insight Into the Electron Transfer Pathway of A Self-Sufficient P450 Monooxygenase. Nat Commun V. 11 2676 2020.
ISSN: ESSN 2041-1723
PubMed: 32472090
DOI: 10.1038/S41467-020-16500-5