Arsenic in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With N1-[(3'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb 3jww)

The binding sites of Arsenic atom in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With N1-[(3'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jww). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3jww 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) 39.4-2.2 Space group P212121 a (A) 58.612 b (A) 107.134 c (A) 157.714 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21 Rfree (%) 28.4 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 3jww Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3jww. 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 4.44 As CD2 A:Trp324 4.29 As CE3 A:Trp324 4.16 As CG A:Trp324 4.43 As CZ3 A:Trp324 4.82 As CD1 A:Leu328 4.66 As O A:Cys384 4.91 As N A:Cys384 4.79 As CB A:Cys384 3.11 As SG A:Cys384 2.60 As C A:Cys384 4.83 As CA A:Cys384 3.81 As AS A:Cad950 0.00 As C2 A:Cad950 2.00 As C1 A:Cad950 2.00 interactive model: Arsenic binding site 2 out of 2 in 3jww Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3jww. 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: Cys384, B: Cad950, conact list: Atom Atom Distance (A) As CB B:Trp324 4.91 As CD2 B:Trp324 4.78 As CE3 B:Trp324 4.75 As CG B:Trp324 4.85 As N B:Cys384 4.52 As CB B:Cys384 3.44 As SG B:Cys384 2.72 As C B:Cys384 4.82 As CA B:Cys384 3.64 As AS B:Cad950 0.00 As C2 B:Cad950 2.00 As C1 B:Cad950 1.99 interactive model: