Arsenic in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With 6-{{(3'S,4'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb 3nld)

The binding sites of Arsenic atom in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With 6-{{(3'S,4'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nld). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3nld structure was solved by H.JI, S.L.DELKER, H.LI, P.MARTASEK, L.ROMAN, T.L.POULOS, R.B.SILVERMAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 36.9-2.3 Space group P212121 a (A) 57.397 b (A) 106.885 c (A) 157.369 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.2 Rfree (%) 29.2 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 3nld Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3nld. 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, conact list: Atom Atom Distance (A) As CB A:Trp324 4.52 As CD2 A:Trp324 4.38 As CE3 A:Trp324 4.10 As CG A:Trp324 4.59 As CZ3 A:Trp324 4.75 As CD1 A:Leu328 4.76 As N A:Cys384 4.88 As CB A:Cys384 3.29 As SG A:Cys384 2.66 As CA A:Cys384 4.03 As AS A:Cad950 0.00 As C2 A:Cad950 1.99 As C1 A:Cad950 2.00 interactive model: Arsenic binding site 2 out of 2 in 3nld Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3nld. 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: Asp380, B: Cys384, B: Cad950, conact list: Atom Atom Distance (A) As CB B:Trp324 4.88 As CD2 B:Trp324 4.60 As CE3 B:Trp324 4.36 As CG B:Trp324 4.81 As CZ3 B:Trp324 4.93 As O B:Asp380 4.79 As O B:Cys384 4.56 As N B:Cys384 4.66 As CB B:Cys384 3.53 As SG B:Cys384 2.48 As C B:Cys384 4.57 As CA B:Cys384 3.62 As AS B:Cad950 0.00 As C2 B:Cad950 2.00 As C1 B:Cad950 2.00 interactive model: