Fluorine in PDB 3c43: Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor

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

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor, PDB code: 3c43 was solved by G.Scapin, S.D.Edmondson, A.E.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	117.864, 125.835, 136.712, 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 A Flouroolefin Inhibitor (pdb code 3c43). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor, PDB code: 3c43:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin 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 Flouroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:23.1 occ:1.00 F21 A:3151 0.0 23.1 1.0 C12 A:3151 1.4 21.6 1.0 C13 A:3151 2.3 21.7 1.0 C11 A:3151 2.4 20.5 1.0 CB A:TYR631 3.0 17.7 1.0 N4 A:3151 3.1 20.6 1.0 C14 A:3151 3.2 20.8 1.0 OH A:TYR547 3.3 19.9 1.0 N A:TYR631 3.4 18.7 1.0 CD2 A:TYR631 3.4 17.5 1.0 CA A:TYR631 3.4 17.6 1.0 CG A:TYR631 3.7 17.7 1.0 OG A:SER630 3.7 22.2 1.0 OH A:TYR666 3.9 19.3 1.0 O A:HOH1538 4.0 18.0 1.0 CZ A:TYR547 4.2 18.9 1.0 C3 A:3151 4.3 23.8 1.0 CZ A:TYR666 4.3 18.8 1.0 C A:SER630 4.3 19.1 1.0 CB A:SER630 4.6 18.7 1.0 CE2 A:TYR631 4.6 18.3 1.0 CE1 A:TYR666 4.7 17.2 1.0 CE2 A:TYR547 4.7 17.2 1.0 CE2 A:TYR666 4.9 18.4 1.0 C A:TYR631 4.9 18.0 1.0 CG2 A:VAL656 5.0 13.7 1.0 CA A:SER630 5.0 19.0 1.0

Fluorine binding site 2 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin 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 Flouroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:43.9 occ:1.00 F48 A:3151 0.0 43.9 1.0 C44 A:3151 1.3 39.7 1.0 C43 A:3151 2.3 37.9 1.0 C39 A:3151 2.5 38.3 1.0 N37 A:3151 3.0 38.4 1.0 C36 A:3151 3.1 37.2 1.0 CZ A:PHE357 3.3 21.8 1.0 C42 A:3151 3.6 37.6 1.0 C40 A:3151 3.7 35.9 1.0 CE1 A:PHE357 4.0 21.3 1.0 C41 A:3151 4.2 36.3 1.0 CE2 A:PHE357 4.2 21.8 1.0 O A:CYS551 4.2 23.5 1.0 O38 A:3151 4.3 36.5 1.0 N35 A:3151 4.3 37.1 1.0 O A:PRO550 4.3 18.5 1.0 CE1 A:TYR547 4.4 18.2 1.0 CA A:SER552 4.4 23.0 1.0 CB A:SER552 4.5 22.8 1.0 C A:CYS551 4.6 22.4 1.0 N A:SER552 4.7 23.0 1.0 C33 A:3151 4.8 34.4 1.0 OH A:TYR547 4.9 19.9 1.0 CZ A:TYR547 5.0 18.9 1.0

Fluorine binding site 3 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:23.1 occ:1.00 F21 B:3152 0.0 23.1 1.0 C12 B:3152 1.4 23.1 1.0 C13 B:3152 2.3 21.9 1.0 C11 B:3152 2.4 23.6 1.0 N4 B:3152 3.0 23.9 1.0 C14 B:3152 3.0 23.1 1.0 CB B:TYR631 3.1 18.1 1.0 OH B:TYR547 3.2 21.6 1.0 CD2 B:TYR631 3.4 18.3 1.0 N B:TYR631 3.4 19.6 1.0 CA B:TYR631 3.6 19.3 1.0 OG B:SER630 3.6 22.4 1.0 CG B:TYR631 3.8 18.9 1.0 O B:HOH2447 3.8 24.7 1.0 OH B:TYR666 3.9 20.7 1.0 C3 B:3152 4.1 25.1 1.0 CZ B:TYR547 4.1 21.0 1.0 CZ B:TYR666 4.3 19.0 1.0 C B:SER630 4.4 20.4 1.0 CB B:SER630 4.5 20.0 1.0 CE2 B:TYR547 4.6 19.1 1.0 CE2 B:TYR631 4.7 19.2 1.0 O B:HOH2591 4.7 32.6 1.0 CE1 B:TYR666 4.8 19.3 1.0 O5 B:3152 4.9 25.0 1.0 CE2 B:TYR666 4.9 17.0 1.0 CG2 B:VAL656 4.9 17.7 1.0

Fluorine binding site 4 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Flouroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:41.3 occ:1.00 F48 B:3152 0.0 41.3 1.0 C44 B:3152 1.3 38.1 1.0 C43 B:3152 2.3 37.2 1.0 C39 B:3152 2.5 36.1 1.0 N37 B:3152 3.1 36.2 1.0 C36 B:3152 3.1 35.1 1.0 CZ B:PHE357 3.3 20.0 1.0 C42 B:3152 3.6 36.4 1.0 O B:HOH2669 3.7 29.8 1.0 O B:HOH2591 3.7 32.6 1.0 C40 B:3152 3.7 35.1 1.0 CE1 B:PHE357 4.0 18.9 1.0 O B:CYS551 4.1 24.5 1.0 C41 B:3152 4.2 35.5 1.0 CE2 B:PHE357 4.2 22.1 1.0 CE1 B:TYR547 4.2 19.1 1.0 O38 B:3152 4.3 32.9 1.0 CA B:SER552 4.3 23.2 1.0 N35 B:3152 4.3 34.0 1.0 O B:PRO550 4.3 22.0 1.0 O B:HOH2594 4.3 28.4 1.0 C B:CYS551 4.5 24.1 1.0 CB B:SER552 4.5 25.1 1.0 N B:SER552 4.6 22.8 1.0 OH B:TYR547 4.7 21.6 1.0 CZ B:TYR547 4.8 21.0 1.0 C33 B:3152 4.8 31.8 1.0 CD1 B:TYR547 4.9 17.6 1.0

S.D.Edmondson, L.Wei, J.Xu, J.Shang, S.Xu, J.Pang, A.Chaudhary, D.C.Dean, H.He, B.Leiting, K.A.Lyons, R.A.Patel, S.B.Patel, G.Scapin, J.K.Wu, M.G.Beconi, N.A.Thornberry, A.E.Weber. Fluoroolefins As Amide Bond Mimics in Dipeptidyl Peptidase IV Inhibitors Bioorg.Med.Chem.Lett. V. 18 2409 2008.
ISSN: ISSN 0960-894X
PubMed: 18331795
DOI: 10.1016/J.BMCL.2008.02.050