Arsenic in the structure of Crystal Structure Of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid (pdb 2aei)

The binding sites of Arsenic atom in the structure of Crystal Structure Of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid (pdb code 2aei). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 2aei structure was solved by M.ADLER, M.WHITLOW, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.5 Space group P212121 a (A) 70.215 b (A) 80.496 c (A) 125.936 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.9 Rfree (%) 29.7 Arsenic Binding Sites: Arsenic binding site 1 out of 1 in 2aei Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 2aei. 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: H: Cys168, H: Ser170B, H: Ile176, H: Gln217, H: His224, H: Phe225, H: Cac511, conact list: Atom Atom Distance (A) As SG H:Cys168 4.66 As CB H:Ser170B 4.22 As OG H:Ser170B 3.93 As CD1 H:Ile176 4.44 As CG H:Gln217 4.72 As CB H:His224 4.44 As ND1 H:His224 3.68 As C H:His224 4.73 As CE1 H:His224 4.65 As CG H:His224 4.52 As CA H:His224 4.33 As O H:Phe225 4.16 As N H:Phe225 4.12 As O1 H:Cac511 1.46 As O2 H:Cac511 1.50 As AS H:Cac511 0.00 As C2 H:Cac511 1.48 As C1 H:Cac511 1.48 interactive model: