Fluorine in PDB 2oph: Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor

All present enzymatic activity of Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor:
3.4.14.5;

The structure of Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor, PDB code: 2oph was solved by G.Scapin, A.E.Weber, J.L.Duffy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	117.912, 126.080, 137.114, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor (pdb code 2oph). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor, PDB code: 2oph:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:19.8 occ:1.00 F52 A:2771001 0.0 19.8 1.0 C43 A:2771001 1.4 18.9 1.0 C42 A:2771001 2.3 18.9 1.0 C44 A:2771001 2.4 18.1 1.0 C45 A:2771001 3.0 16.9 1.0 CB A:TYR631 3.0 15.3 1.0 N19 A:2771001 3.1 17.8 1.0 N A:TYR631 3.3 16.0 1.0 CA A:TYR631 3.4 15.6 1.0 CD2 A:TYR631 3.4 17.2 1.0 OH A:TYR547 3.6 17.9 1.0 OG A:SER630 3.6 21.3 1.0 CG A:TYR631 3.7 15.6 1.0 OH A:TYR666 3.8 16.2 1.0 O A:HOH1558 3.9 17.3 1.0 O A:HOH1526 4.0 18.1 1.0 C A:SER630 4.3 17.4 1.0 CZ A:TYR666 4.3 16.9 1.0 C18 A:2771001 4.3 19.1 1.0 CZ A:TYR547 4.5 16.8 1.0 CB A:SER630 4.5 17.8 1.0 CE2 A:TYR631 4.7 19.0 1.0 CE1 A:TYR666 4.7 13.6 1.0 CE2 A:TYR666 4.9 14.4 1.0 CG2 A:VAL656 4.9 12.9 1.0 C A:TYR631 4.9 15.1 1.0 CA A:SER630 4.9 18.0 1.0 CE2 A:TYR547 4.9 15.9 1.0

Fluorine binding site 2 out of 2 in the Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dipeptidyl Peptidase IV in Complex with An Alpha Amino Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:17.8 occ:1.00 F52 B:2771002 0.0 17.8 1.0 C43 B:2771002 1.4 17.1 1.0 C42 B:2771002 2.3 16.4 1.0 C44 B:2771002 2.4 15.8 1.0 C45 B:2771002 2.9 16.2 1.0 N19 B:2771002 3.0 16.2 1.0 CB B:TYR631 3.2 17.6 1.0 CD2 B:TYR631 3.4 18.8 1.0 N B:TYR631 3.5 19.3 1.0 CA B:TYR631 3.6 17.9 1.0 OH B:TYR666 3.7 16.4 1.0 OH B:TYR547 3.7 19.9 1.0 CG B:TYR631 3.8 18.4 1.0 OG B:SER630 3.8 21.8 1.0 O B:HOH2335 4.1 18.8 1.0 O B:HOH2478 4.1 25.0 1.0 CZ B:TYR666 4.2 18.0 1.0 C18 B:2771002 4.3 17.1 1.0 C B:SER630 4.5 20.1 1.0 CE2 B:TYR631 4.5 19.9 1.0 CZ B:TYR547 4.6 20.6 1.0 CB B:SER630 4.6 19.0 1.0 CE1 B:TYR666 4.6 18.2 1.0 CE2 B:TYR666 4.7 16.8 1.0 CH2 B:TRP659 4.9 17.7 1.0 CG2 B:VAL656 4.9 12.9 1.0 CE2 B:TYR547 5.0 18.6 1.0

J.L.Duffy, B.A.Kirk, L.Wang, G.J.Eiermann, H.He, B.Leiting, K.A.Lyons, R.A.Patel, S.B.Patel, A.Petrov, G.Scapin, J.K.Wu, N.A.Thornberry, A.E.Weber. 4-Aminophenylalanine and 4-Aminocyclohexylalanine Derivatives As Potent, Selective, and Orally Bioavailable Inhibitors of Dipeptidyl Peptidase IV. Bioorg.Med.Chem.Lett. V. 17 2879 2007.
ISSN: ISSN 0960-894X
PubMed: 17350841
DOI: 10.1016/J.BMCL.2007.02.066