Iron in PDB 1m8e: Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound

All present enzymatic activity of Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound:
1.14.13.39;

The structure of Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound, PDB code: 1m8e was solved by R.J.Rosenfeld, E.D.Garcin, K.Panda, G.Andersson, A.Aberg, A.V.Wallace, D.J.Stuehr, 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)	19.91 / 2.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	213.067, 213.067, 115.783, 90.00, 90.00, 120.00
R / Rfree (%)	23.5 / 28

The binding sites of Iron atom in the Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound (pdb code 1m8e). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound, PDB code: 1m8e:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:32.1 occ:1.00 FE A:HEM901 0.0 32.1 1.0 NC A:HEM901 2.0 27.7 1.0 ND A:HEM901 2.0 31.6 1.0 NA A:HEM901 2.0 31.9 1.0 NB A:HEM901 2.1 27.0 1.0 SG A:CYS194 2.3 39.6 1.0 C4D A:HEM901 3.1 32.3 1.0 C1D A:HEM901 3.1 31.4 1.0 C1C A:HEM901 3.1 27.2 1.0 C1A A:HEM901 3.1 35.1 1.0 C4C A:HEM901 3.1 28.9 1.0 C4A A:HEM901 3.1 32.8 1.0 C4B A:HEM901 3.1 24.9 1.0 C1B A:HEM901 3.1 27.4 1.0 CB A:CYS194 3.2 38.5 1.0 CHA A:HEM901 3.4 33.8 1.0 CHC A:HEM901 3.4 24.3 1.0 CHD A:HEM901 3.4 29.4 1.0 CHB A:HEM901 3.5 28.5 1.0 CA A:CYS194 3.8 39.9 1.0 C6 A:7NI906 3.9 34.3 0.5 C9 A:7NI906 4.0 35.7 0.5 C4 A:7NI906 4.0 34.9 0.5 C7 A:7NI906 4.2 35.1 0.5 C3D A:HEM901 4.3 31.9 1.0 C2D A:HEM901 4.3 31.6 1.0 C3 A:7NI906 4.3 37.4 0.5 C2B A:HEM901 4.3 25.3 1.0 C3B A:HEM901 4.3 23.5 1.0 C2C A:HEM901 4.3 27.7 1.0 C3C A:HEM901 4.3 28.2 1.0 C3A A:HEM901 4.3 35.6 1.0 C2A A:HEM901 4.4 37.6 1.0 C5 A:7NI906 4.4 34.4 0.5 NE1 A:TRP188 4.4 34.4 1.0 C8 A:7NI906 4.4 37.2 0.5 N10 A:7NI906 4.4 36.3 0.5 O11 A:7NI906 4.4 38.9 0.5 C5 A:7NI906 4.5 34.5 0.5 N A:ILE195 4.5 41.2 1.0 C A:CYS194 4.7 41.3 1.0 C8 A:7NI906 4.7 34.3 0.5 C7 A:7NI906 4.8 37.9 0.5 N2 A:7NI906 4.8 38.4 0.5 C6 A:7NI906 4.9 36.6 0.5 N A:GLY196 4.9 38.1 1.0 N1 A:7NI906 4.9 38.2 0.5 N A:CYS194 4.9 38.6 1.0 C4 A:7NI906 4.9 34.7 0.5

Iron binding site 2 out of 2 in the Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Inducible Nitric Oxide Synthase with 7-Nitroindazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe901 b:36.4 occ:1.00 FE B:HEM901 0.0 36.4 1.0 NA B:HEM901 2.0 36.4 1.0 ND B:HEM901 2.0 35.2 1.0 NC B:HEM901 2.0 32.9 1.0 NB B:HEM901 2.1 33.8 1.0 SG B:CYS194 2.2 41.9 1.0 C4D B:HEM901 3.0 36.0 1.0 C4A B:HEM901 3.0 38.5 1.0 C1A B:HEM901 3.1 38.2 1.0 C1D B:HEM901 3.1 34.4 1.0 C1C B:HEM901 3.1 32.8 1.0 C1B B:HEM901 3.1 34.9 1.0 C4C B:HEM901 3.1 33.5 1.0 C4B B:HEM901 3.1 33.2 1.0 CB B:CYS194 3.2 40.3 1.0 CHA B:HEM901 3.4 36.8 1.0 CHC B:HEM901 3.4 32.5 1.0 CHD B:HEM901 3.4 33.5 1.0 CHB B:HEM901 3.4 36.4 1.0 CA B:CYS194 3.9 41.1 1.0 C9 B:7NI907 4.0 42.5 0.5 O11 B:7NI907 4.0 39.8 0.5 C3 B:7NI907 4.0 41.6 0.5 N10 B:7NI907 4.1 38.9 0.5 C6 B:7NI907 4.2 38.6 0.5 C7 B:7NI907 4.2 38.5 0.5 C2D B:HEM901 4.2 34.5 1.0 C3D B:HEM901 4.3 36.2 1.0 C3A B:HEM901 4.3 39.7 1.0 C4 B:7NI907 4.3 44.6 0.5 NE1 B:TRP188 4.3 33.6 1.0 C2B B:HEM901 4.3 35.2 1.0 C2A B:HEM901 4.3 40.7 1.0 C3B B:HEM901 4.3 34.7 1.0 C2C B:HEM901 4.3 32.5 1.0 C3C B:HEM901 4.4 32.5 1.0 C8 B:7NI907 4.4 42.5 0.5 N2 B:7NI907 4.4 41.9 0.5 N B:ILE195 4.6 41.5 1.0 N1 B:7NI907 4.7 42.6 0.5 C B:CYS194 4.7 41.6 1.0 O12 B:7NI907 4.7 39.2 0.5 N B:GLY196 4.8 39.4 1.0 C5 B:7NI907 4.9 39.2 0.5 C8 B:7NI907 4.9 38.0 0.5 CD1 B:TRP188 5.0 36.0 1.0 C5 B:7NI907 5.0 44.2 0.5 N B:CYS194 5.0 41.0 1.0

R.J.Rosenfeld, E.D.Garcin, K.Panda, G.Andersson, A.Aberg, A.V.Wallace, G.M.Morris, A.J.Olson, D.J.Stuehr, J.A.Tainer, E.D.Getzoff. Conformational Changes in Nitric Oxide Synthases Induced By Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency Biochemistry V. 41 13915 2002.
ISSN: ISSN 0006-2960
PubMed: 12437348
DOI: 10.1021/BI026313J