Fluorine in PDB 2qt9: Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor

All present enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor:
3.4.14.5;

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qt9 was solved by G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	117.697, 126.072, 136.970, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor (pdb code 2qt9). 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 A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qt9:
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 A 4-Aryl Cyclohexylalanine 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 A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1522 b:17.4 occ:1.00 F41 A:5241522 0.0 17.4 1.0 C32 A:5241522 1.4 18.2 1.0 C33 A:5241522 2.2 17.6 1.0 C31 A:5241522 2.3 16.5 1.0 CB A:TYR631 3.1 13.2 1.0 N17 A:5241522 3.1 16.9 1.0 C34 A:5241522 3.1 16.9 1.0 CD2 A:TYR631 3.3 14.6 1.0 OH A:TYR547 3.3 17.9 1.0 N A:TYR631 3.5 13.7 1.0 CA A:TYR631 3.5 13.3 1.0 CG A:TYR631 3.7 14.5 1.0 OH A:TYR666 3.7 14.3 1.0 OG A:SER630 3.9 18.3 1.0 O A:HOH1546 3.9 14.3 1.0 O A:HOH1621 4.1 19.5 1.0 CZ A:TYR666 4.1 14.3 1.0 C16 A:5241522 4.3 17.3 1.0 CZ A:TYR547 4.4 17.6 1.0 C A:SER630 4.5 14.4 1.0 CE1 A:TYR666 4.5 13.7 1.0 CE2 A:TYR631 4.5 15.4 1.0 CG2 A:VAL656 4.7 10.6 1.0 CH2 A:TRP659 4.7 14.1 1.0 CB A:SER630 4.8 14.8 1.0 CE2 A:TYR666 4.8 14.6 1.0 O21 A:5241522 4.8 18.8 1.0 CE2 A:TYR547 4.9 16.5 1.0

Fluorine binding site 2 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine 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 A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2322 b:17.6 occ:1.00 F41 B:5242322 0.0 17.6 1.0 C32 B:5242322 1.4 17.4 1.0 C33 B:5242322 2.2 17.6 1.0 C31 B:5242322 2.3 16.2 1.0 N17 B:5242322 3.0 16.4 1.0 C34 B:5242322 3.1 16.9 1.0 CB B:TYR631 3.2 14.0 1.0 CD2 B:TYR631 3.3 16.0 1.0 OH B:TYR547 3.4 18.3 1.0 N B:TYR631 3.6 14.9 1.0 OH B:TYR666 3.6 17.8 1.0 CA B:TYR631 3.6 14.7 1.0 CG B:TYR631 3.7 14.8 1.0 O B:HOH2343 3.9 13.4 1.0 OG B:SER630 4.0 18.4 1.0 CZ B:TYR666 4.1 17.0 1.0 O B:HOH2477 4.1 19.0 1.0 C16 B:5242322 4.3 15.8 1.0 CZ B:TYR547 4.4 16.8 1.0 CE1 B:TYR666 4.5 16.2 1.0 CE2 B:TYR631 4.5 16.4 1.0 C B:SER630 4.6 16.1 1.0 O21 B:5242322 4.6 16.0 1.0 CE2 B:TYR666 4.7 17.0 1.0 CH2 B:TRP659 4.7 14.3 1.0 CG2 B:VAL656 4.8 12.5 1.0 CB B:SER630 4.8 16.0 1.0 CE2 B:TYR547 5.0 15.1 1.0

D.E.Kaelin, A.L.Smenton, 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, J.L.Duffy. 4-Arylcyclohexylalanine Analogs As Potent, Selective, and Orally Active Inhibitors of Dipeptidyl Peptidase IV. Bioorg.Med.Chem.Lett. V. 17 5806 2007.
ISSN: ISSN 0960-894X
PubMed: 17851076
DOI: 10.1016/J.BMCL.2007.08.049