Fluorine in PDB 3c45: Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor

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

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor, PDB code: 3c45 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 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	117.888, 125.909, 136.750, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

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

Chlorine	(Cl)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor (pdb code 3c45). 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 Fluoroolefin Inhibitor, PDB code: 3c45:
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 Fluoroolefin 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 Fluoroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1521 b:21.6 occ:1.00 F5 A:3171521 0.0 21.6 1.0 C3 A:3171521 1.3 23.2 1.0 C4 A:3171521 2.3 21.9 1.0 C2 A:3171521 2.4 24.1 1.0 C8 A:3171521 2.8 22.1 1.0 N6 A:3171521 3.0 22.6 1.0 C1 A:3171521 3.0 27.8 1.0 OE2 A:GLU205 3.3 19.2 1.0 NH2 A:ARG125 3.3 19.7 1.0 ND2 A:ASN710 3.4 16.8 1.0 OH A:TYR662 3.5 15.6 1.0 O A:HOH1710 3.5 37.9 1.0 O A:HOH1531 3.6 21.5 1.0 C11 A:3171521 3.8 20.7 1.0 C26 A:3171521 3.9 29.6 1.0 OD1 A:ASN710 4.0 19.2 1.0 CG A:ASN710 4.1 17.9 1.0 N27 A:3171521 4.2 31.1 1.0 C9 A:3171521 4.3 22.1 1.0 C7 A:3171521 4.4 30.1 1.0 OG A:SER630 4.4 22.7 1.0 CD A:GLU205 4.5 20.3 1.0 NE2 A:HIS740 4.5 19.9 1.0 CD2 A:HIS740 4.6 20.1 1.0 CZ A:TYR662 4.6 15.0 1.0 CZ A:ARG125 4.6 21.8 1.0 C10 A:3171521 4.7 21.5 1.0 O30 A:3171521 4.9 31.1 1.0

Fluorine binding site 2 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin 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 Fluoroolefin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:21.6 occ:1.00 F5 B:3172 0.0 21.6 1.0 C3 B:3172 1.3 23.2 1.0 C4 B:3172 2.3 23.3 1.0 C2 B:3172 2.4 24.2 1.0 C8 B:3172 2.9 23.6 1.0 N6 B:3172 3.0 22.2 1.0 C1 B:3172 3.0 28.4 1.0 OE2 B:GLU205 3.2 20.5 1.0 NH2 B:ARG125 3.4 19.2 1.0 ND2 B:ASN710 3.4 18.9 1.0 OH B:TYR662 3.5 16.9 1.0 O B:HOH2499 3.7 28.1 1.0 O B:HOH2689 3.7 42.1 1.0 C11 B:3172 3.8 22.9 1.0 C26 B:3172 3.8 31.0 1.0 OD1 B:ASN710 3.9 18.4 1.0 CG B:ASN710 4.0 20.2 1.0 N27 B:3172 4.2 33.1 1.0 C7 B:3172 4.3 29.9 1.0 C9 B:3172 4.3 22.7 1.0 CD B:GLU205 4.4 20.8 1.0 OG B:SER630 4.5 24.3 1.0 CD2 B:HIS740 4.5 20.5 1.0 NE2 B:HIS740 4.6 20.2 1.0 CZ B:TYR662 4.6 17.8 1.0 CZ B:ARG125 4.7 20.7 1.0 O30 B:3172 4.7 32.8 1.0 C10 B:3172 4.7 23.0 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