Arsenic in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine (pdb 3n5s)

The binding sites of Arsenic atom in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine (pdb code 3n5s). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3n5s structure was solved by S.L.DELKER, H.LI, T.L.POULOS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.1-2.2 Space group P212121 a (A) 57.954 b (A) 106.802 c (A) 157.026 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.7 Rfree (%) 22 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 3n5s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3n5s. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Trp324, A: Leu328, A: Cys384, A: Cad950, A: Hoh1069, A: Hoh1096, conact list: Atom Atom Distance (A) As CB A:Trp324 4.38 As CD2 A:Trp324 4.30 As CE3 A:Trp324 4.19 As CG A:Trp324 4.39 As CZ3 A:Trp324 4.87 As CD1 A:Leu328 4.59 As O A:Cys384 4.86 As N A:Cys384 4.72 As CB A:Cys384 3.13 As SG A:Cys384 2.48 As C A:Cys384 4.78 As CA A:Cys384 3.74 As AS A:Cad950 0.00 As C2 A:Cad950 1.99 As C1 A:Cad950 1.98 As O A:Hoh1069 4.97 As O A:Hoh1096 4.34 interactive model: Arsenic binding site 2 out of 2 in 3n5s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3n5s. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Trp324, B: Leu328, B: Cys384, B: Cad950, B: Hoh1321, conact list: Atom Atom Distance (A) As CD2 B:Trp324 4.86 As CE3 B:Trp324 4.66 As CD2 B:Leu328 4.99 As O B:Cys384 4.89 As N B:Cys384 4.44 As CB B:Cys384 3.13 As SG B:Cys384 2.43 As C B:Cys384 4.75 As CA B:Cys384 3.59 As AS B:Cad950 0.00 As C2 B:Cad950 2.00 As C1 B:Cad950 1.99 As O B:Hoh1321 4.26 interactive model: