Zinc in PDB 3ej8: Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole

All present enzymatic activity of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole:
1.14.13.39;

The structure of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole, PDB code: 3ej8 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.Stuehr, 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)	39.85 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.883, 150.710, 191.047, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 27.1

The structure of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Zinc atom in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole (pdb code 3ej8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole, PDB code: 3ej8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1903 b:70.6 occ:1.00 SG A:CYS115 2.2 66.7 1.0 SG B:CYS110 2.3 68.1 1.0 SG B:CYS115 2.4 67.3 1.0 SG A:CYS110 2.4 67.5 1.0 CB A:CYS115 3.1 65.5 1.0 CB A:CYS110 3.3 70.6 1.0 CB B:CYS110 3.3 75.2 1.0 CB B:CYS115 3.5 62.3 1.0 CA A:CYS115 3.6 65.3 1.0 CA B:CYS115 4.0 64.5 1.0 N A:LEU116 4.1 69.1 1.0 C A:CYS115 4.1 65.2 1.0 N A:GLY117 4.2 67.2 1.0 N B:GLY117 4.2 59.3 1.0 N B:LEU116 4.4 66.9 1.0 C B:CYS115 4.6 64.3 1.0 CA B:GLY117 4.6 60.5 1.0 CA A:GLY117 4.6 61.6 1.0 CA A:CYS110 4.7 74.8 1.0 CA B:CYS110 4.7 76.2 1.0 N A:CYS115 4.9 64.8 1.0

Zinc binding site 2 out of 2 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn3903 b:72.4 occ:1.00 SG D:CYS115 2.2 63.1 1.0 SG D:CYS110 2.3 58.4 1.0 SG C:CYS115 2.3 52.9 1.0 SG C:CYS110 2.5 63.6 1.0 CB D:CYS115 3.0 64.2 1.0 CB C:CYS110 3.3 62.8 1.0 CB C:CYS115 3.3 57.3 1.0 CB D:CYS110 3.4 60.6 1.0 CA D:CYS115 3.6 59.9 1.0 CA C:CYS115 3.8 60.8 1.0 N C:LEU116 4.1 57.5 1.0 N C:GLY117 4.2 54.4 1.0 N D:LEU116 4.2 61.9 1.0 C D:CYS115 4.2 57.0 1.0 C C:CYS115 4.3 62.7 1.0 N D:GLY117 4.5 58.0 1.0 CA C:GLY117 4.6 47.8 1.0 CA C:CYS110 4.6 66.2 1.0 CA D:CYS110 4.7 64.1 1.0 N D:CYS115 4.9 61.9 1.0 C C:LEU116 4.9 57.3 1.0 CA D:GLY117 5.0 47.0 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