Fluorine in PDB 2ogz: Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor

All present enzymatic activity of Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor:
3.4.14.5;

The structure of Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor, PDB code: 2ogz was solved by D.E.Timm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.595, 122.304, 112.721, 90.00, 100.20, 90.00
R / Rfree (%)	23.3 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor (pdb code 2ogz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor, PDB code: 2ogz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F767 b:37.5 occ:1.00 F20 A:U1N767 0.0 37.5 1.0 C19 A:U1N767 1.3 38.6 1.0 C18 A:U1N767 2.4 36.8 1.0 C21 A:U1N767 2.4 38.8 1.0 CG2 A:VAL656 3.2 19.0 1.0 CA A:TYR631 3.3 18.8 1.0 N A:TYR631 3.4 18.9 1.0 C22 A:U1N767 3.6 39.2 1.0 C17 A:U1N767 3.6 39.2 1.0 CB A:TYR631 3.7 16.6 1.0 C A:SER630 3.7 21.4 1.0 CD2 A:TYR631 3.8 15.2 1.0 CB A:VAL656 3.8 21.1 1.0 O A:SER630 3.9 21.5 1.0 CH2 A:TRP659 4.0 20.4 1.0 CG A:TYR631 4.1 17.3 1.0 C16 A:U1N767 4.2 39.7 1.0 CZ3 A:TRP659 4.5 18.0 1.0 CA A:SER630 4.6 22.3 1.0 N A:VAL656 4.6 21.4 1.0 C A:TYR631 4.7 21.2 1.0 CE2 A:TYR631 4.8 17.8 1.0 CA A:VAL656 4.8 20.3 1.0 CG2 A:VAL711 4.8 17.5 1.0 CB A:SER630 4.8 22.8 1.0 CG1 A:VAL656 4.9 15.4 1.0 CB A:TYR634 4.9 24.1 1.0 CZ2 A:TRP659 4.9 18.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Dpp-IV Complexed with Lilly Aryl Ketone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F767 b:32.1 occ:1.00 F20 B:U1N767 0.0 32.1 1.0 C19 B:U1N767 1.3 36.0 1.0 C18 B:U1N767 2.4 35.7 1.0 C21 B:U1N767 2.4 33.9 1.0 CG2 B:VAL656 3.0 19.5 1.0 CA B:TYR631 3.2 23.4 1.0 N B:TYR631 3.4 25.2 1.0 CB B:TYR631 3.5 22.1 1.0 C22 B:U1N767 3.7 38.2 1.0 CD2 B:TYR631 3.7 19.6 1.0 C17 B:U1N767 3.7 40.5 1.0 CB B:VAL656 3.8 19.3 1.0 C B:SER630 3.8 26.7 1.0 CH2 B:TRP659 3.9 22.4 1.0 CG B:TYR631 3.9 20.0 1.0 O B:SER630 4.0 27.0 1.0 C16 B:U1N767 4.2 40.8 1.0 CZ3 B:TRP659 4.2 22.5 1.0 C B:TYR631 4.6 24.8 1.0 CE2 B:TYR631 4.7 21.2 1.0 N B:VAL656 4.7 20.8 1.0 CA B:SER630 4.7 26.7 1.0 CG1 B:VAL656 4.7 16.7 1.0 CB B:TYR634 4.9 22.4 1.0 CA B:VAL656 4.9 19.5 1.0 CB B:SER630 4.9 28.0 1.0 CZ2 B:TRP659 5.0 20.5 1.0 O B:TYR631 5.0 25.7 1.0 CG2 B:VAL711 5.0 23.0 1.0

S.M.Sheehan, H.J.Mest, B.M.Watson, V.J.Klimkowski, D.E.Timm, A.Cauvin, S.H.Parsons, Q.Shi, E.J.Canada, M.R.Wiley, G.Ruehter, B.Evers, S.Petersen, L.C.Blaszczak, S.R.Pulley, B.J.Margolis, G.N.Wishart, B.Renson, D.Hankotius, M.Mohr, J.C.Zechel, J.Michael Kalbfleisch, E.A.Dingess-Hammond, A.Boelke, A.G.Weichert. Discovery of Non-Covalent Dipeptidyl Peptidase IV Inhibitors Which Induce A Conformational Change in the Active Site. Bioorg.Med.Chem.Lett. V. 17 1765 2007.
ISSN: ISSN 0960-894X
PubMed: 17239592
DOI: 10.1016/J.BMCL.2006.12.074