Iron in PDB 3nw2: Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights

All present enzymatic activity of Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights:
1.14.13.39;

The structure of Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights, PDB code: 3nw2 was solved by U.Graedler, T.Fuchss, W.R.Ulrich, R.Boer, A.Strub, C.Hesslinger, C.Anezo, K.Diederichs, A.Zaliani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 2.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	212.600, 212.600, 111.500, 90.00, 90.00, 120.00
R / Rfree (%)	27.9 / 32.3

The binding sites of Iron atom in the Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights (pdb code 3nw2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights, PDB code: 3nw2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:61.5 occ:1.00 FE A:HEM901 0.0 61.5 1.0 ND A:HEM901 2.0 40.5 1.0 NB A:HEM901 2.0 53.9 1.0 NA A:HEM901 2.0 47.6 1.0 NC A:HEM901 2.0 51.2 1.0 SG A:CYS194 2.6 47.2 1.0 C4D A:HEM901 3.0 38.8 1.0 C1D A:HEM901 3.0 49.4 1.0 C1B A:HEM901 3.0 57.6 1.0 C4B A:HEM901 3.0 64.5 1.0 C1A A:HEM901 3.0 57.4 1.0 C4A A:HEM901 3.1 53.9 1.0 C4C A:HEM901 3.1 55.1 1.0 C1C A:HEM901 3.1 35.8 1.0 CHA A:HEM901 3.4 44.6 1.0 CHD A:HEM901 3.4 53.9 1.0 CHC A:HEM901 3.4 49.9 1.0 CHB A:HEM901 3.4 49.7 1.0 CB A:CYS194 3.4 53.1 1.0 O A:MPW1 3.5 53.2 1.0 C11 A:MPW1 3.7 43.2 1.0 C12 A:MPW1 3.8 52.0 1.0 CA A:CYS194 4.2 52.4 1.0 C13 A:MPW1 4.2 37.7 1.0 C10 A:MPW1 4.2 42.2 1.0 C3D A:HEM901 4.2 42.7 1.0 C2B A:HEM901 4.3 59.7 1.0 C2D A:HEM901 4.3 40.1 1.0 C3B A:HEM901 4.3 65.6 1.0 C2A A:HEM901 4.3 50.1 1.0 C3A A:HEM901 4.3 50.3 1.0 C3C A:HEM901 4.3 42.0 1.0 C2C A:HEM901 4.3 30.8 1.0 NE1 A:TRP188 4.7 44.0 1.0 N A:ILE195 5.0 67.9 1.0 C A:CYS194 5.0 64.9 1.0

Iron binding site 2 out of 2 in the Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Novel Nanomolar Imidazopyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe901 b:62.5 occ:1.00 FE B:HEM901 0.0 62.5 1.0 ND B:HEM901 2.0 40.5 1.0 NB B:HEM901 2.0 54.3 1.0 NA B:HEM901 2.0 46.7 1.0 NC B:HEM901 2.0 49.2 1.0 SG B:CYS194 2.6 58.1 1.0 C4D B:HEM901 3.0 36.3 1.0 C1B B:HEM901 3.0 60.8 1.0 C4B B:HEM901 3.0 63.2 1.0 C1D B:HEM901 3.0 50.0 1.0 C1A B:HEM901 3.0 54.2 1.0 C4A B:HEM901 3.0 54.5 1.0 C4C B:HEM901 3.1 56.4 1.0 C1C B:HEM901 3.1 34.0 1.0 CB B:CYS194 3.3 54.9 1.0 CHA B:HEM901 3.4 44.8 1.0 CHC B:HEM901 3.4 47.8 1.0 CHB B:HEM901 3.4 53.7 1.0 O B:MPW1 3.4 53.5 1.0 CHD B:HEM901 3.4 56.7 1.0 C11 B:MPW1 3.7 47.1 1.0 C12 B:MPW1 3.8 48.7 1.0 CA B:CYS194 4.0 53.5 1.0 C10 B:MPW1 4.1 40.3 1.0 C3D B:HEM901 4.2 41.4 1.0 C2B B:HEM901 4.3 56.2 1.0 C3B B:HEM901 4.3 62.1 1.0 C2A B:HEM901 4.3 45.0 1.0 C13 B:MPW1 4.3 41.1 1.0 C3A B:HEM901 4.3 49.3 1.0 C2D B:HEM901 4.3 36.0 1.0 C3C B:HEM901 4.3 44.3 1.0 C2C B:HEM901 4.3 30.0 1.0 NE1 B:TRP188 4.8 42.4 1.0 C B:CYS194 4.9 62.0 1.0 C9 B:MPW1 5.0 51.4 1.0

U.Graedler, T.Fuchss, W.R.Ulrich, R.Boer, A.Strub, C.Hesslinger, C.Anezo, K.Diederichs, A.Zaliani. Novel Nanomolar Imidazo[4,5-B]Pyridines As Selective Nitric Oxide Synthase (Inos) Inhibitors: Sar and Structural Insights Bioorg.Med.Chem.Lett. V. 21 4228 2011.
ISSN: ISSN 0960-894X
PubMed: 21684157
DOI: 10.1016/J.BMCL.2011.05.073