Arsenic in the structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex With 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine (pdb 3rqp)

The binding sites of Arsenic atom in the structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex With 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine (pdb code 3rqp). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3rqp structure was solved by H.LI, S.L.DELKER, T.L.POULOS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 48.4-2.4 Space group P212121 a (A) 57.949 b (A) 106.629 c (A) 156.909 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.8 Rfree (%) 22.8 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 3rqp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3rqp. 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: Hoh1063, A: Hoh1119, conact list: Atom Atom Distance (A) As CB A:Trp324 4.73 As CD2 A:Trp324 4.51 As CE3 A:Trp324 4.34 As CG A:Trp324 4.69 As CZ3 A:Trp324 4.94 As CD1 A:Leu328 4.52 As N A:Cys384 4.70 As CB A:Cys384 3.26 As SG A:Cys384 2.45 As C A:Cys384 4.95 As CA A:Cys384 3.84 As AS A:Cad950 0.00 As C2 A:Cad950 2.00 As C1 A:Cad950 1.99 As O A:Hoh1063 4.61 As O A:Hoh1119 4.50 interactive model: Arsenic binding site 2 out of 2 in 3rqp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3rqp. 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, conact list: Atom Atom Distance (A) As CD2 B:Trp324 4.83 As CE3 B:Trp324 4.62 As CD2 B:Leu328 4.98 As O B:Cys384 4.97 As N B:Cys384 4.46 As CB B:Cys384 3.19 As SG B:Cys384 2.42 As C B:Cys384 4.80 As CA B:Cys384 3.63 As AS B:Cad950 0.00 As C2 B:Cad950 2.00 As C1 B:Cad950 1.99 interactive model: