Fluorine in the structure of Human Dipeptidyl Peptidase IV (DPP4) With Piperidinone- Constrained Phenethylamine (pdb 2oqi)

The binding sites of Fluorine atom in the structure of Human Dipeptidyl Peptidase IV (DPP4) With Piperidinone- Constrained Phenethylamine (pdb code 2oqi). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2oqi structure was solved by Z.PEI, X.LI, T.W.VON GELDERN, K.L.LONGENECKER, D.PIREH, K.D.STEWART, B.J.BACKES, C.LAI, T.H.LUBBEN, S.J.BALLARON, D.W.BENO, A.J.KEMPF-GROTE, H.L.SHAM, J.M.TREVILLYAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.8 Space group P1211 a (A) 119.294 b (A) 127.300 c (A) 126.799 alpha (°) 90.00 beta (°) 96.45 gamma (°) 90.00 Rfactor (%) 23.9 Rfree (%) 28.4 Fluorine Binding Sites: Fluorine binding site 1 out of 3 in 2oqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2oqi. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Tyr547, B: Tyr631, B: Val656, B: Trp659, B: Tyr662, B: Tyr666, B: Ggo901, conact list: Atom Atom Distance (A) F OH B:Tyr547 4.71 F N B:Tyr631 4.12 F CB B:Tyr631 3.56 F CE2 B:Tyr631 4.31 F CD2 B:Tyr631 3.26 F CG B:Tyr631 3.87 F CA B:Tyr631 4.02 F CG2 B:Val656 4.68 F CZ3 B:Trp659 4.43 F CH2 B:Trp659 4.21 F CE2 B:Tyr662 4.41 F CD2 B:Tyr662 4.79 F CZ B:Tyr662 4.69 F OH B:Tyr662 4.97 F CE2 B:Tyr666 4.40 F CD1 B:Tyr666 4.52 F CZ B:Tyr666 3.67 F CE1 B:Tyr666 3.74 F OH B:Tyr666 3.58 F F B:Ggo901 0.00 F C19 B:Ggo901 4.88 F C24 B:Ggo901 2.37 F C20 B:Ggo901 3.60 F F25 B:Ggo901 2.77 F C27 B:Ggo901 4.07 F C22 B:Ggo901 1.33 F C26 B:Ggo901 3.65 F C21 B:Ggo901 2.32 interactive model: Fluorine binding site 2 out of 3 in 2oqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2oqi. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Ser630, B: Tyr631, B: Val656, B: Tyr662, B: Val711, B: His740, B: Ggo901, conact list: Atom Atom Distance (A) F O B:Ser630 4.63 F CB B:Ser630 3.86 F OG B:Ser630 4.76 F C B:Ser630 3.95 F CA B:Ser630 4.02 F N B:Tyr631 3.73 F CB B:Tyr631 4.79 F CA B:Tyr631 4.37 F CB B:Val656 4.61 F CG2 B:Val656 3.34 F CE2 B:Tyr662 4.70 F CD1 B:Tyr662 4.65 F CZ B:Tyr662 4.24 F CE1 B:Tyr662 4.20 F OH B:Tyr662 4.50 F CB B:Val711 4.56 F CG2 B:Val711 3.25 F CG1 B:Val711 4.72 F NE2 B:His740 4.40 F CE1 B:His740 4.54 F F B:Ggo901 2.77 F C24 B:Ggo901 1.33 F C20 B:Ggo901 4.14 F F25 B:Ggo901 0.00 F C27 B:Ggo901 3.58 F C22 B:Ggo901 2.38 F C26 B:Ggo901 2.32 F F28 B:Ggo901 4.66 F C21 B:Ggo901 3.65 interactive model: Fluorine binding site 3 out of 3 in 2oqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2oqi. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Arg125, B: Glu205, B: Ser630, B: Tyr662, B: Asn710, B: His740, B: Ggo901, conact list: Atom Atom Distance (A) F CZ B:Arg125 4.37 F NH2 B:Arg125 3.12 F NH1 B:Arg125 4.89 F OE2 B:Glu205 3.35 F CD B:Glu205 4.53 F OG B:Ser630 4.71 F CZ B:Tyr662 4.73 F OH B:Tyr662 3.60 F CB B:Asn710 4.98 F ND2 B:Asn710 3.36 F OD1 B:Asn710 3.80 F CG B:Asn710 3.82 F NE2 B:His740 3.79 F CD2 B:His740 3.76 F CE1 B:His740 4.94 F CG B:His740 4.94 F N B:Ggo901 2.99 F C19 B:Ggo901 2.87 F C18 B:Ggo901 4.25 F C B:Ggo901 3.51 F C24 B:Ggo901 3.59 F C20 B:Ggo901 2.40 F C3 B:Ggo901 4.52 F F25 B:Ggo901 4.66 F C27 B:Ggo901 1.34 F C22 B:Ggo901 4.09 F C26 B:Ggo901 2.34 F F28 B:Ggo901 0.00 F C21 B:Ggo901 3.66 interactive model: