Fluorine in PDB 3eio: Crystal Structure Analysis of Dppiv Inhibitor

All present enzymatic activity of Crystal Structure Analysis of Dppiv Inhibitor:
3.4.14.5;

The structure of Crystal Structure Analysis of Dppiv Inhibitor, PDB code: 3eio was solved by J.H.Ahn, J.-O.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.26 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	119.368, 123.387, 133.185, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 27.2

The binding sites of Fluorine atom in the Crystal Structure Analysis of Dppiv Inhibitor (pdb code 3eio). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure Analysis of Dppiv Inhibitor, PDB code: 3eio:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure Analysis of Dppiv 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 Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:23.3 occ:1.00 FBB A:AJH1 0.0 23.3 1.0 CAL A:AJH1 1.3 17.8 1.0 CAM A:AJH1 2.4 19.9 1.0 CAK A:AJH1 2.4 19.8 1.0 FBA A:AJH1 2.8 24.2 1.0 CD2 A:TYR631 3.4 16.7 1.0 OH A:TYR666 3.5 16.6 1.0 CE1 A:TYR666 3.6 18.4 1.0 CZ A:TYR666 3.6 19.4 1.0 CAG A:AJH1 3.6 17.9 1.0 CAH A:AJH1 3.7 17.2 1.0 CB A:TYR631 3.8 16.4 1.0 CH2 A:TRP659 4.0 20.0 1.0 CG A:TYR631 4.0 15.4 1.0 CAI A:AJH1 4.1 20.8 1.0 CA A:TYR631 4.2 20.0 1.0 OG A:SER630 4.2 31.6 1.0 CE2 A:TYR662 4.3 16.4 1.0 N A:TYR631 4.3 14.6 1.0 CZ3 A:TRP659 4.3 18.1 1.0 CD1 A:TYR666 4.3 11.9 1.0 CG2 A:VAL656 4.4 13.6 1.0 CE2 A:TYR631 4.4 19.4 1.0 CE2 A:TYR666 4.4 16.1 1.0 OH A:TYR547 4.6 28.4 1.0 CZ A:TYR662 4.6 15.2 1.0 CD2 A:TYR662 4.7 17.5 1.0 OH A:TYR662 4.8 14.9 1.0 CAT A:AJH1 4.8 17.5 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure Analysis of Dppiv 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 Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:24.2 occ:1.00 FBA A:AJH1 0.0 24.2 1.0 CAK A:AJH1 1.3 19.8 1.0 CAH A:AJH1 2.3 17.2 1.0 CAL A:AJH1 2.4 17.8 1.0 FBB A:AJH1 2.8 23.3 1.0 OG A:SER630 2.8 31.6 1.0 CG2 A:VAL711 3.1 15.1 1.0 CG2 A:VAL656 3.1 13.6 1.0 CAI A:AJH1 3.6 20.8 1.0 CAM A:AJH1 3.6 19.9 1.0 N A:TYR631 3.8 14.6 1.0 CB A:SER630 4.0 18.1 1.0 C A:SER630 4.0 17.1 1.0 CE1 A:TYR662 4.0 13.0 1.0 CZ A:TYR662 4.1 15.2 1.0 CAG A:AJH1 4.1 17.9 1.0 CA A:SER630 4.2 16.3 1.0 CB A:VAL656 4.4 16.6 1.0 OH A:TYR662 4.4 14.9 1.0 CA A:TYR631 4.4 20.0 1.0 CD1 A:TYR662 4.4 10.4 1.0 CB A:VAL711 4.5 19.4 1.0 CE2 A:TYR662 4.6 16.4 1.0 NE2 A:HIS740 4.6 19.4 1.0 O A:SER630 4.7 20.6 1.0 FAZ A:AJH1 4.7 20.1 1.0 CE1 A:HIS740 4.7 17.7 1.0 N A:VAL656 4.8 17.0 1.0 CG1 A:VAL711 4.9 13.2 1.0 CG A:TYR662 4.9 10.7 1.0 CB A:TYR631 5.0 16.4 1.0 O A:ALA654 5.0 13.5 1.0 CD2 A:TYR662 5.0 17.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure Analysis of Dppiv Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:20.1 occ:1.00 FAZ A:AJH1 0.0 20.1 1.0 CAI A:AJH1 1.4 20.8 1.0 CAH A:AJH1 2.4 17.2 1.0 CAG A:AJH1 2.4 17.9 1.0 CAT A:AJH1 3.0 17.5 1.0 ND2 A:ASN710 3.1 17.4 1.0 NH2 A:ARG125 3.2 17.3 1.0 OE2 A:GLU205 3.4 16.3 1.0 NBG A:AJH1 3.5 17.1 1.0 OH A:TYR662 3.6 14.9 1.0 CAK A:AJH1 3.6 19.8 1.0 CAM A:AJH1 3.6 19.9 1.0 NE2 A:HIS740 3.7 19.4 1.0 CD2 A:HIS740 3.7 16.4 1.0 CG A:ASN710 3.7 18.0 1.0 OD1 A:ASN710 3.7 17.4 1.0 CAV A:AJH1 3.8 18.0 1.0 OG A:SER630 4.1 31.6 1.0 CAL A:AJH1 4.1 17.8 1.0 CZ A:ARG125 4.5 24.1 1.0 CD A:GLU205 4.6 22.2 1.0 FBA A:AJH1 4.7 24.2 1.0 CZ A:TYR662 4.7 15.2 1.0 CE1 A:HIS740 4.8 17.7 1.0 CG A:HIS740 4.8 20.1 1.0 CAF A:AJH1 4.8 20.6 1.0 CB A:ASN710 4.9 13.2 1.0 CB A:SER630 5.0 18.1 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure Analysis of Dppiv Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:21.8 occ:1.00 FBB B:AJH2 0.0 21.8 1.0 CAL B:AJH2 1.4 16.6 1.0 CAM B:AJH2 2.4 16.8 1.0 CAK B:AJH2 2.4 20.2 1.0 FBA B:AJH2 2.8 23.7 1.0 CD2 B:TYR631 3.2 19.0 1.0 CB B:TYR631 3.4 19.9 1.0 OH B:TYR666 3.5 18.4 1.0 CE1 B:TYR666 3.5 18.8 1.0 CZ B:TYR666 3.6 19.1 1.0 CAG B:AJH2 3.7 17.9 1.0 CAH B:AJH2 3.7 18.7 1.0 CG B:TYR631 3.8 21.1 1.0 CH2 B:TRP659 4.0 20.8 1.0 CA B:TYR631 4.0 25.3 1.0 CAI B:AJH2 4.1 19.8 1.0 N B:TYR631 4.3 28.7 1.0 CE2 B:TYR631 4.3 23.0 1.0 CD1 B:TYR666 4.3 12.6 1.0 CZ3 B:TRP659 4.3 20.9 1.0 CE2 B:TYR662 4.4 22.5 1.0 CE2 B:TYR666 4.5 18.3 1.0 OG B:SER630 4.5 26.7 1.0 OH B:TYR547 4.5 26.4 1.0 CG2 B:VAL656 4.6 17.1 1.0 CZ B:TYR662 4.7 19.1 1.0 CD2 B:TYR662 4.8 18.2 1.0 CAT B:AJH2 4.9 17.6 1.0 C B:SER630 4.9 32.3 1.0 OH B:TYR662 4.9 19.8 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure Analysis of Dppiv Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:23.7 occ:1.00 FBA B:AJH2 0.0 23.7 1.0 CAK B:AJH2 1.3 20.2 1.0 CAH B:AJH2 2.4 18.7 1.0 CAL B:AJH2 2.4 16.6 1.0 FBB B:AJH2 2.8 21.8 1.0 CG2 B:VAL711 3.1 13.7 1.0 CG2 B:VAL656 3.2 17.1 1.0 OG B:SER630 3.4 26.7 1.0 CAI B:AJH2 3.6 19.8 1.0 CAM B:AJH2 3.7 16.8 1.0 N B:TYR631 3.8 28.7 1.0 CE1 B:TYR662 4.0 18.4 1.0 CZ B:TYR662 4.1 19.1 1.0 CB B:SER630 4.1 25.9 1.0 CAG B:AJH2 4.2 17.9 1.0 C B:SER630 4.2 32.3 1.0 CA B:SER630 4.3 28.3 1.0 CB B:VAL656 4.3 19.4 1.0 OH B:TYR662 4.4 19.8 1.0 CD1 B:TYR662 4.4 15.5 1.0 CE2 B:TYR662 4.5 22.5 1.0 CA B:TYR631 4.5 25.3 1.0 CB B:VAL711 4.5 17.1 1.0 NE2 B:HIS740 4.6 13.5 1.0 FAZ B:AJH2 4.7 20.9 1.0 CE1 B:HIS740 4.7 15.8 1.0 CB B:TYR631 4.8 19.9 1.0 CD2 B:TYR662 4.8 18.2 1.0 CG B:TYR662 4.8 21.8 1.0 N B:VAL656 4.8 18.6 1.0 CG1 B:VAL711 4.8 11.8 1.0 O B:SER630 5.0 43.7 1.0 CA B:VAL656 5.0 18.8 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure Analysis of Dppiv Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure Analysis of Dppiv Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:20.9 occ:1.00 FAZ B:AJH2 0.0 20.9 1.0 CAI B:AJH2 1.3 19.8 1.0 CAH B:AJH2 2.3 18.7 1.0 CAG B:AJH2 2.4 17.9 1.0 CAT B:AJH2 3.0 17.6 1.0 NH2 B:ARG125 3.2 22.4 1.0 ND2 B:ASN710 3.3 15.2 1.0 OE2 B:GLU205 3.5 15.1 1.0 NBG B:AJH2 3.5 14.4 1.0 O B:HOH1058 3.5 15.9 1.0 OH B:TYR662 3.6 19.8 1.0 CD2 B:HIS740 3.6 19.3 1.0 CAK B:AJH2 3.6 20.2 1.0 CAM B:AJH2 3.6 16.8 1.0 NE2 B:HIS740 3.6 13.5 1.0 O B:HOH1087 3.7 28.6 1.0 OD1 B:ASN710 3.8 15.0 1.0 CG B:ASN710 3.8 20.0 1.0 CAV B:AJH2 3.9 20.4 1.0 OG B:SER630 3.9 26.7 1.0 CAL B:AJH2 4.1 16.6 1.0 CZ B:ARG125 4.5 26.6 1.0 CD B:GLU205 4.6 17.5 1.0 FBA B:AJH2 4.7 23.7 1.0 CZ B:TYR662 4.7 19.1 1.0 CG B:HIS740 4.7 14.6 1.0 CE1 B:HIS740 4.8 15.8 1.0 CAF B:AJH2 4.8 18.9 1.0 CB B:SER630 4.8 25.9 1.0 CB B:ASN710 4.9 14.4 1.0

J.H.Ahn, W.S.Park, M.A.Jun, M.S.Shin, S.K.Kang, K.Y.Kim, S.D.Rhee, M.A.Bae, K.R.Kim, S.G.Kim, S.Y.Kim, S.K.Sohn, N.S.Kang, J.O.Lee, D.H.Lee, H.G.Cheon, S.S.Kim. Synthesis and Biological Evaluation of Homopiperazine Derivatives with Beta-Aminoacyl Group As Dipeptidyl Peptidase IV Inhibitors Bioorg.Med.Chem.Lett. V. 18 6525 2008.
ISSN: ISSN 0960-894X
PubMed: 18996694
DOI: 10.1016/J.BMCL.2008.10.076