Arsenic in the structure of Crystal Structure Of the Kinase Domain of Bone Morphogenetic Protein Receptor Type II (BMPR2) At 2.35 A Resolution (pdb 3g2f)

The binding sites of Arsenic atom in the structure of Crystal Structure Of the Kinase Domain of Bone Morphogenetic Protein Receptor Type II (BMPR2) At 2.35 A Resolution (pdb code 3g2f). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3g2f structure was solved by A.CHAIKUAD, C.THANGARATNARAJAH, A.K.ROOS, P.FILIPPAKOPOULOS, E.SALAH, C.PHILLIPS, T.KEATES, O.FEDOROV, R.CHALK, K.PETRIE, A.C.W.PIKE, F.VONDELFT, C.H.ARROWSMITH, A.M.EDWARDS, J.WEIGELT, C.BOUNTRA, S.KNAPP, A.BULLOCK, STRUCTURAL GENOMICS CONSORTIUM (SGC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 47.4-2.4 Space group P21212 a (A) 94.540 b (A) 218.793 c (A) 44.187 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.8 Rfree (%) 24.6 Arsenic Binding Sites: Arsenic binding site 1 out of 5 in 3g2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3g2f. 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: Ser286, A: Cas288, A: Lys289, A: Ser292, A: Arg337, A: Tyr432, conact list: Atom Atom Distance (A) As OG A:Ser286 4.42 As O A:Cas288 3.59 As N A:Cas288 4.95 As CB A:Cas288 3.05 As SG A:Cas288 2.14 As AS A:Cas288 0.00 As C A:Cas288 3.33 As CA A:Cas288 3.81 As N A:Lys289 3.36 As CB A:Lys289 4.20 As CG A:Lys289 4.96 As CA A:Lys289 3.73 As OG A:Ser292 4.65 As CG A:Arg337 4.75 As CE2 A:Tyr432 4.95 interactive model: Arsenic binding site 2 out of 5 in 3g2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3g2f. 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: Met356, A: Arg357, A: Leu358, A: Leu363, A: Val364, A: Cas397, conact list: Atom Atom Distance (A) As CE A:Met356 4.64 As O A:Arg357 4.40 As O A:Leu358 4.45 As CD2 A:Leu358 4.58 As C A:Leu358 4.77 As CA A:Leu358 4.46 As CB A:Leu363 4.28 As CD1 A:Leu363 4.42 As CG A:Leu363 4.79 As N A:Val364 4.48 As CB A:Val364 4.99 As CB A:Cas397 3.31 As SG A:Cas397 2.11 As AS A:Cas397 0.00 As C A:Cas397 4.96 As CA A:Cas397 4.70 interactive model: Arsenic binding site 3 out of 5 in 3g2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3g2f. 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: Cas496, A: Glu499, A: Arg500, A: Hoh17, conact list: Atom Atom Distance (A) As O A:Cas496 3.66 As CB A:Cas496 3.69 As CE2 A:Cas496 1.96 As SG A:Cas496 2.16 As AS A:Cas496 0.00 As C A:Cas496 4.15 As CE1 A:Cas496 1.97 As CA A:Cas496 4.04 As CB A:Glu499 4.78 As CG A:Glu499 4.96 As N A:Arg500 4.96 As CD A:Arg500 4.12 As CZ A:Arg500 4.66 As CG A:Arg500 4.08 As NE A:Arg500 3.64 As NH2 A:Arg500 4.78 As O A:Hoh17 4.77 interactive model: Arsenic binding site 4 out of 5 in 3g2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3g2f. 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: Ser286, B: Cas288, B: Lys289, B: Arg337, B: Met434, conact list: Atom Atom Distance (A) As OG B:Ser286 4.71 As O B:Cas288 3.77 As CB B:Cas288 3.16 As SG B:Cas288 2.19 As AS B:Cas288 0.00 As C B:Cas288 3.55 As CA B:Cas288 3.97 As N B:Lys289 3.68 As CB B:Lys289 4.47 As CA B:Lys289 4.04 As CG B:Arg337 4.54 As CE B:Met434 4.43 interactive model: Arsenic binding site 5 out of 5 in 3g2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 3g2f. 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: Arg474, B: Cas496, B: Glu499, B: Arg500, conact list: Atom Atom Distance (A) As NH1 A:Arg474 4.74 As O B:Cas496 4.30 As N B:Cas496 4.94 As CB B:Cas496 3.39 As CE2 B:Cas496 1.96 As SG B:Cas496 2.15 As AS B:Cas496 0.00 As C B:Cas496 4.49 As CE1 B:Cas496 1.96 As CA B:Cas496 3.77 As CB B:Glu499 4.68 As CG B:Glu499 4.91 As CZ B:Arg500 4.91 As NH1 B:Arg500 4.08 interactive model: