Iron in PDB 3e7g: Structure of Human Inosox with Inhibitor Ar-C95791

All present enzymatic activity of Structure of Human Inosox with Inhibitor Ar-C95791:
1.14.13.39;

The structure of Structure of Human Inosox with Inhibitor Ar-C95791, PDB code: 3e7g was solved by E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stueh, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.51 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.206, 158.671, 191.141, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.3

The structure of Structure of Human Inosox with Inhibitor Ar-C95791 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Structure of Human Inosox with Inhibitor Ar-C95791 (pdb code 3e7g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Inosox with Inhibitor Ar-C95791, PDB code: 3e7g:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Human Inosox with Inhibitor Ar-C95791


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Inosox with Inhibitor Ar-C95791 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:32.4 occ:1.00 FE A:HEM901 0.0 32.4 1.0 ND A:HEM901 2.0 31.2 1.0 NB A:HEM901 2.1 30.9 1.0 NC A:HEM901 2.1 32.4 1.0 NA A:HEM901 2.1 31.1 1.0 SG A:CYS200 2.6 33.2 1.0 C1D A:HEM901 3.0 31.7 1.0 C4D A:HEM901 3.1 32.0 1.0 C4C A:HEM901 3.1 32.9 1.0 C1B A:HEM901 3.1 30.8 1.0 C4A A:HEM901 3.1 31.1 1.0 C1C A:HEM901 3.1 32.2 1.0 C1A A:HEM901 3.1 31.1 1.0 C4B A:HEM901 3.1 30.8 1.0 CB A:CYS200 3.4 32.8 1.0 CHD A:HEM901 3.4 32.3 1.0 CHB A:HEM901 3.4 29.8 1.0 CHA A:HEM901 3.4 32.2 1.0 CHC A:HEM901 3.5 31.0 1.0 CA A:CYS200 4.1 33.6 1.0 C3 A:AT2906 4.1 28.0 1.0 C1 A:AT2906 4.2 28.0 1.0 C2 A:AT2906 4.2 28.8 1.0 C2D A:HEM901 4.2 31.6 1.0 C3D A:HEM901 4.3 31.2 1.0 C3C A:HEM901 4.3 34.0 1.0 C2C A:HEM901 4.3 32.9 1.0 C2B A:HEM901 4.3 30.6 1.0 C3B A:HEM901 4.3 30.5 1.0 C2A A:HEM901 4.4 30.3 1.0 C3A A:HEM901 4.4 30.7 1.0 NE1 A:TRP194 4.4 33.8 1.0 C4 A:AT2906 4.8 28.5 1.0 C A:CYS200 4.9 34.3 1.0 N A:GLY202 4.9 33.7 1.0 C7 A:AT2906 5.0 29.1 1.0 CD1 A:TRP194 5.0 34.6 1.0 N A:ILE201 5.0 33.5 1.0

Iron binding site 2 out of 4 in the Structure of Human Inosox with Inhibitor Ar-C95791


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Inosox with Inhibitor Ar-C95791 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1901 b:37.0 occ:1.00 FE B:HEM1901 0.0 37.0 1.0 ND B:HEM1901 2.1 34.1 1.0 NA B:HEM1901 2.1 33.9 1.0 NC B:HEM1901 2.1 35.2 1.0 NB B:HEM1901 2.1 34.4 1.0 SG B:CYS200 2.5 32.4 1.0 C1D B:HEM1901 3.1 33.8 1.0 C4D B:HEM1901 3.1 34.2 1.0 C4A B:HEM1901 3.1 34.0 1.0 C4C B:HEM1901 3.1 34.7 1.0 C1A B:HEM1901 3.1 34.4 1.0 C1C B:HEM1901 3.1 34.9 1.0 C1B B:HEM1901 3.1 34.3 1.0 C4B B:HEM1901 3.1 34.7 1.0 CB B:CYS200 3.3 31.9 1.0 CHC B:HEM1901 3.5 34.3 1.0 CHD B:HEM1901 3.5 34.3 1.0 CHA B:HEM1901 3.5 34.6 1.0 CHB B:HEM1901 3.5 33.5 1.0 C3 B:AT21906 4.1 27.5 1.0 CA B:CYS200 4.2 32.1 1.0 C2 B:AT21906 4.2 28.2 1.0 C1 B:AT21906 4.3 27.9 1.0 C3D B:HEM1901 4.3 33.8 1.0 C3C B:HEM1901 4.3 34.7 1.0 C2D B:HEM1901 4.3 34.1 1.0 C2C B:HEM1901 4.3 34.5 1.0 C2B B:HEM1901 4.3 34.7 1.0 C2A B:HEM1901 4.4 34.7 1.0 C3A B:HEM1901 4.4 34.3 1.0 C3B B:HEM1901 4.4 35.4 1.0 NE1 B:TRP194 4.4 34.3 1.0 C4 B:AT21906 4.8 28.8 1.0 C B:CYS200 4.8 32.6 1.0 N B:GLY202 4.8 32.6 1.0 C7 B:AT21906 5.0 28.6 1.0

Iron binding site 3 out of 4 in the Structure of Human Inosox with Inhibitor Ar-C95791


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Inosox with Inhibitor Ar-C95791 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe2901 b:28.0 occ:1.00 FE C:HEM2901 0.0 28.0 1.0 NC C:HEM2901 2.0 28.1 1.0 ND C:HEM2901 2.0 29.3 1.0 NA C:HEM2901 2.0 30.3 1.0 NB C:HEM2901 2.1 28.6 1.0 SG C:CYS200 2.5 29.7 1.0 C4C C:HEM2901 3.0 28.0 1.0 C4D C:HEM2901 3.1 29.9 1.0 C1A C:HEM2901 3.1 29.5 1.0 C1C C:HEM2901 3.1 28.5 1.0 C1D C:HEM2901 3.1 29.3 1.0 C4A C:HEM2901 3.1 29.6 1.0 C4B C:HEM2901 3.1 28.2 1.0 C1B C:HEM2901 3.1 29.1 1.0 CB C:CYS200 3.4 29.2 1.0 CHA C:HEM2901 3.4 29.4 1.0 CHD C:HEM2901 3.5 28.5 1.0 CHC C:HEM2901 3.5 27.6 1.0 CHB C:HEM2901 3.5 29.2 1.0 C3 C:AT22906 4.1 25.9 1.0 C1 C:AT22906 4.2 25.0 1.0 C2 C:AT22906 4.2 26.2 1.0 CA C:CYS200 4.2 30.0 1.0 C3C C:HEM2901 4.3 28.2 1.0 C2A C:HEM2901 4.3 30.0 1.0 C2C C:HEM2901 4.3 28.5 1.0 C3A C:HEM2901 4.3 29.5 1.0 C3D C:HEM2901 4.3 29.6 1.0 C2D C:HEM2901 4.3 28.6 1.0 C2B C:HEM2901 4.4 29.4 1.0 C3B C:HEM2901 4.4 29.7 1.0 NE1 C:TRP194 4.5 25.2 1.0 C4 C:AT22906 4.8 27.0 1.0 C C:CYS200 4.9 31.1 1.0 C7 C:AT22906 4.9 26.9 1.0 N C:GLY202 4.9 30.6 1.0

Iron binding site 4 out of 4 in the Structure of Human Inosox with Inhibitor Ar-C95791


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Inosox with Inhibitor Ar-C95791 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe3901 b:32.7 occ:1.00 FE D:HEM3901 0.0 32.7 1.0 ND D:HEM3901 2.0 30.3 1.0 NA D:HEM3901 2.1 32.2 1.0 NB D:HEM3901 2.1 32.6 1.0 NC D:HEM3901 2.1 32.3 1.0 SG D:CYS200 2.6 37.2 1.0 C1B D:HEM3901 3.0 33.5 1.0 C1D D:HEM3901 3.0 31.4 1.0 C4D D:HEM3901 3.1 31.6 1.0 C4A D:HEM3901 3.1 33.4 1.0 C1A D:HEM3901 3.1 32.7 1.0 C4C D:HEM3901 3.1 32.2 1.0 C1C D:HEM3901 3.1 32.4 1.0 C4B D:HEM3901 3.1 33.0 1.0 CB D:CYS200 3.3 34.5 1.0 CHB D:HEM3901 3.4 33.2 1.0 CHA D:HEM3901 3.4 32.4 1.0 CHD D:HEM3901 3.4 31.4 1.0 CHC D:HEM3901 3.5 32.6 1.0 C3 D:AT23906 4.1 27.4 1.0 CA D:CYS200 4.2 33.9 1.0 C2 D:AT23906 4.2 29.1 1.0 C1 D:AT23906 4.2 27.3 1.0 C2B D:HEM3901 4.3 33.6 1.0 C3D D:HEM3901 4.3 31.4 1.0 C2D D:HEM3901 4.3 31.5 1.0 C2A D:HEM3901 4.3 34.0 1.0 C2C D:HEM3901 4.3 31.6 1.0 C3B D:HEM3901 4.3 33.6 1.0 C3A D:HEM3901 4.3 33.8 1.0 C3C D:HEM3901 4.3 31.9 1.0 NE1 D:TRP194 4.5 36.8 1.0 C4 D:AT23906 4.8 27.5 1.0 C D:CYS200 4.8 33.5 1.0 N D:GLY202 4.9 35.6 1.0 C7 D:AT23906 4.9 29.2 1.0

E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff. Anchored Plasticity Opens Doors For Selective Inhibitor Design in Nitric Oxide Synthase. Nat.Chem.Biol. V. 4 700 2008.
ISSN: ISSN 1552-4450
PubMed: 18849972
DOI: 10.1038/NCHEMBIO.115