Fluorine in PDB 2oag: Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G:
3.4.14.5;

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G, PDB code: 2oag was solved by B.J.Backes, K.L.Longenecker, G.L.Hamilton, K.D.Stewart, C.Lai, H.Kopecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	120.006, 126.225, 127.563, 90.00, 96.51, 90.00
R / Rfree (%)	19.7 / 24

The binding sites of Fluorine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G (pdb code 2oag). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G, PDB code: 2oag:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G


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 Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:40.1 occ:1.00 F10 B:DLI4000 0.0 40.1 1.0 C4 B:DLI4000 1.4 40.1 1.0 C3 B:DLI4000 2.4 40.1 1.0 C5 B:DLI4000 2.4 40.1 1.0 C7 B:DLI4000 2.7 40.1 1.0 N22 B:DLI4000 2.9 40.1 1.0 NH2 B:ARG125 3.0 17.4 1.0 OE2 B:GLU205 3.2 24.9 1.0 ND2 B:ASN710 3.2 16.6 1.0 C9 B:DLI4000 3.4 40.1 1.0 OH B:TYR662 3.5 15.2 1.0 O B:HOH4209 3.6 46.0 1.0 O B:HOH4240 3.7 34.1 1.0 C2 B:DLI4000 3.7 40.1 1.0 C6 B:DLI4000 3.7 40.1 1.0 OD1 B:ASN710 3.7 19.9 1.0 CG B:ASN710 3.8 22.9 1.0 CD2 B:HIS740 4.0 21.1 1.0 C8 B:DLI4000 4.0 40.1 1.0 NE2 B:HIS740 4.1 21.4 1.0 C1 B:DLI4000 4.2 40.1 1.0 CZ B:ARG125 4.3 40.3 1.0 CD B:GLU205 4.4 28.2 1.0 C12 B:DLI4000 4.5 40.1 1.0 CZ B:TYR662 4.7 21.8 1.0 N11 B:DLI4000 4.7 40.1 1.0 F13 B:DLI4000 4.8 40.1 1.0 CB B:ASN710 5.0 13.1 1.0 NH1 B:ARG125 5.0 17.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G


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 Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:40.1 occ:1.00 F13 B:DLI4000 0.0 40.1 1.0 C6 B:DLI4000 1.3 40.1 1.0 C5 B:DLI4000 2.4 40.1 1.0 C1 B:DLI4000 2.4 40.1 1.0 F15 B:DLI4000 2.9 40.1 1.0 CG2 B:VAL711 3.1 15.1 1.0 CG2 B:VAL656 3.4 18.8 1.0 C B:SER630 3.5 21.5 1.0 N B:TYR631 3.5 16.4 1.0 CA B:SER630 3.5 15.0 1.0 CB B:SER630 3.6 13.0 1.0 C4 B:DLI4000 3.7 40.1 1.0 C2 B:DLI4000 3.7 40.1 1.0 O B:SER630 4.0 20.4 1.0 CE1 B:HIS740 4.1 21.6 1.0 NE2 B:HIS740 4.2 21.4 1.0 C3 B:DLI4000 4.2 40.1 1.0 CA B:TYR631 4.3 16.6 1.0 O B:ALA654 4.4 21.5 1.0 CB B:VAL711 4.4 13.8 1.0 CE1 B:TYR662 4.4 13.0 1.0 OG B:SER630 4.5 34.6 1.0 CZ B:TYR662 4.5 21.8 1.0 CB B:VAL656 4.6 18.1 1.0 OH B:TYR662 4.6 15.2 1.0 N B:VAL656 4.7 24.2 1.0 CG1 B:VAL711 4.8 11.4 1.0 F10 B:DLI4000 4.8 40.1 1.0 CB B:TYR631 4.9 19.1 1.0 N B:SER630 4.9 16.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) with Pyrrolidine-Constrained Phenethylamine 29G within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:40.1 occ:1.00 F15 B:DLI4000 0.0 40.1 1.0 C1 B:DLI4000 1.3 40.1 1.0 C2 B:DLI4000 2.3 40.1 1.0 C6 B:DLI4000 2.5 40.1 1.0 F13 B:DLI4000 2.9 40.1 1.0 CD2 B:TYR631 3.2 20.3 1.0 CB B:TYR631 3.3 19.1 1.0 CA B:TYR631 3.6 16.6 1.0 C3 B:DLI4000 3.6 40.1 1.0 N B:TYR631 3.7 16.4 1.0 CG B:TYR631 3.7 20.5 1.0 C5 B:DLI4000 3.8 40.1 1.0 OH B:TYR666 3.8 22.6 1.0 CE1 B:TYR666 3.9 19.6 1.0 CZ B:TYR666 4.0 19.5 1.0 C4 B:DLI4000 4.2 40.1 1.0 CH2 B:TRP659 4.2 18.0 1.0 CG2 B:VAL656 4.3 18.8 1.0 CE2 B:TYR631 4.3 21.7 1.0 C B:SER630 4.5 21.5 1.0 CZ3 B:TRP659 4.5 16.9 1.0 CE2 B:TYR662 4.7 15.7 1.0 OH B:TYR547 4.8 25.4 1.0 CD1 B:TYR666 4.8 22.0 1.0 CZ B:TYR662 4.8 21.8 1.0 C7 B:DLI4000 4.9 40.1 1.0 CB B:SER630 5.0 13.0 1.0 CE2 B:TYR666 5.0 19.8 1.0 OH B:TYR662 5.0 15.2 1.0

B.J.Backes, K.Longenecker, G.L.Hamilton, K.Stewart, C.Lai, H.Kopecka, T.W.Von Geldern, D.J.Madar, Z.Pei, T.H.Lubben, B.A.Zinker, Z.Tian, S.J.Ballaron, M.A.Stashko, A.K.Mika, D.W.Beno, A.J.Kempf-Grote, C.Black-Schaefer, H.L.Sham, J.M.Trevillyan. Pyrrolidine-Constrained Phenethylamines: the Design of Potent, Selective, and Pharmacologically Efficacious Dipeptidyl Peptidase IV (DPP4) Inhibitors From A Lead-Like Screening Hit. Bioorg.Med.Chem.Lett. V. 17 2005 2007.
ISSN: ISSN 0960-894X
PubMed: 17276063
DOI: 10.1016/J.BMCL.2007.01.026