Fluorine in PDB 2fjp: Human Dipeptidyl Peptidase IV/CD26 in Complex with An Inhibitor

All present enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with An Inhibitor:
3.4.14.5;

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with An Inhibitor, PDB code: 2fjp was solved by G.Scapin, S.B.Patel, J.W.Becker, 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 (°)	118.132, 125.577, 137.068, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with An Inhibitor (pdb code 2fjp). 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/CD26 in Complex with An Inhibitor, PDB code: 2fjp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with An 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/CD26 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:27.6 occ:1.00 F53 A:S141001 0.0 27.6 1.0 C44 A:S141001 1.4 25.5 1.0 C43 A:S141001 2.3 25.3 1.0 C45 A:S141001 2.3 25.4 1.0 CB A:TYR631 2.9 23.1 1.0 C46 A:S141001 3.2 21.8 1.0 N A:TYR631 3.2 23.3 1.0 N27 A:S141001 3.2 21.5 1.0 CA A:TYR631 3.2 23.2 1.0 CD2 A:TYR631 3.3 21.6 1.0 CG A:TYR631 3.5 22.9 1.0 OH A:TYR547 3.9 24.9 0.5 OG A:SER630 3.9 27.8 1.0 OH A:TYR666 4.0 26.7 1.0 C A:SER630 4.1 24.8 1.0 O33 A:S141001 4.2 29.3 1.0 C26 A:S141001 4.3 23.1 1.0 CZ A:TYR666 4.4 26.4 1.0 CE2 A:TYR631 4.5 21.9 1.0 CB A:SER630 4.5 24.0 1.0 CE1 A:TYR666 4.6 23.8 1.0 CZ A:TYR547 4.6 23.9 0.5 C A:TYR631 4.7 24.1 1.0 CH2 A:TRP659 4.7 22.6 1.0 O A:SER630 4.8 25.2 1.0 CA A:SER630 4.8 24.8 1.0 CG2 A:VAL656 4.8 19.7 1.0 CD1 A:TYR631 4.9 22.1 1.0

Fluorine binding site 2 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with An 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/CD26 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:31.3 occ:1.00 F53 B:S141002 0.0 31.3 1.0 C44 B:S141002 1.4 28.5 1.0 C45 B:S141002 2.3 28.6 1.0 C43 B:S141002 2.4 27.7 1.0 CB B:TYR631 3.1 25.2 1.0 C46 B:S141002 3.1 26.8 1.0 N27 B:S141002 3.2 26.0 1.0 CD2 B:TYR631 3.2 23.6 1.0 N B:TYR631 3.4 25.5 1.0 CA B:TYR631 3.5 25.1 1.0 CG B:TYR631 3.6 25.6 1.0 OH B:TYR547 3.6 28.7 0.5 OH B:TYR666 3.8 26.1 1.0 OG B:SER630 3.9 28.1 1.0 O33 B:S141002 4.1 30.2 1.0 CZ B:TYR666 4.2 24.1 1.0 C B:SER630 4.3 24.8 1.0 C26 B:S141002 4.4 26.2 1.0 CE2 B:TYR631 4.4 24.3 1.0 CZ B:TYR547 4.5 27.2 0.5 CE1 B:TYR666 4.5 24.2 1.0 CH2 B:TRP659 4.6 22.9 1.0 CB B:SER630 4.7 24.7 1.0 CG2 B:VAL656 4.8 22.3 1.0 CE1 B:TYR547 4.8 26.3 0.5 CA B:SER630 4.9 25.1 1.0 CE2 B:TYR666 5.0 22.1 1.0 O B:SER630 5.0 25.3 1.0 C B:TYR631 5.0 25.3 1.0 CD1 B:TYR631 5.0 23.9 1.0

S.D.Edmondson, A.Mastracchio, R.J.Mathvink, J.He, B.Harper, Y.J.Park, M.Beconi, J.Di Salvo, G.J.Eiermann, H.He, B.Leiting, J.F.Leone, D.A.Levorse, K.Lyons, R.A.Patel, S.B.Patel, A.Petrov, G.Scapin, J.Shang, R.S.Roy, A.Smith, J.K.Wu, S.Xu, B.Zhu, N.A.Thornberry, A.E.Weber. (2S,3S)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N- Dimethyl-4-Oxo-2-(4-[1,2,4]Triazolo[1,5-A]- Pyridin-6-Ylphenyl)Butanamide: A Selective Alpha-Amino Amide Dipeptidyl Peptidase IV Inhibitor For the Treatment of Type 2 Diabetes. J.Med.Chem. V. 49 3614 2006.
ISSN: ISSN 0022-2623
PubMed: 16759103
DOI: 10.1021/JM060015T