Fluorine in PDB 5i7u: Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor

All present enzymatic activity of Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor:
3.4.14.5;

The structure of Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor, PDB code: 5i7u was solved by G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.22 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	118.553, 126.545, 137.854, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.7

The structure of Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor (pdb code 5i7u). 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 DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor, PDB code: 5i7u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F812 b:17.1 occ:1.00 F32 A:6AJ812 0.0 17.1 1.0 C3 A:6AJ812 1.3 15.6 1.0 C2 A:6AJ812 2.3 13.7 1.0 C4 A:6AJ812 2.3 12.9 1.0 CG2 A:VAL656 3.3 11.9 1.0 CH2 A:TRP659 3.3 17.0 1.0 CD2 A:TYR631 3.6 13.3 1.0 C1 A:6AJ812 3.6 14.4 1.0 C5 A:6AJ812 3.6 14.0 1.0 CZ3 A:TRP659 3.7 16.3 1.0 CA A:TYR631 3.8 12.3 1.0 CB A:TYR631 3.9 12.2 1.0 N A:TYR631 3.9 12.2 1.0 CE1 A:TYR666 4.0 14.3 1.0 C6 A:6AJ812 4.1 14.2 1.0 CG A:TYR631 4.1 13.0 1.0 CB A:VAL656 4.2 13.6 1.0 CE2 A:TYR662 4.3 13.9 1.0 CD2 A:TYR662 4.4 13.3 1.0 C A:SER630 4.5 14.8 1.0 CZ2 A:TRP659 4.5 16.6 1.0 CE2 A:TYR631 4.5 14.2 1.0 OH A:TYR666 4.6 18.1 1.0 CZ A:TYR666 4.6 18.8 1.0 CZ A:TYR662 4.6 15.3 1.0 CD1 A:TYR666 4.7 13.6 1.0 C15 A:6AJ812 4.8 12.5 1.0 CG1 A:VAL656 4.9 13.3 1.0 CG A:TYR662 4.9 13.0 1.0 O A:SER630 5.0 14.7 1.0 O14 A:6AJ812 5.0 14.9 1.0

Fluorine binding site 2 out of 2 in the Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human DPP4 in Complex with A Novel Tricyclic Hetero-Cycle Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F812 b:19.0 occ:1.00 F32 B:6AJ812 0.0 19.0 1.0 C3 B:6AJ812 1.3 16.9 1.0 C2 B:6AJ812 2.3 15.3 1.0 C4 B:6AJ812 2.4 16.6 1.0 CG2 B:VAL656 3.3 15.2 1.0 CH2 B:TRP659 3.4 16.2 1.0 CD2 B:TYR631 3.6 14.2 1.0 C1 B:6AJ812 3.6 14.0 1.0 C5 B:6AJ812 3.7 14.9 1.0 CZ3 B:TRP659 3.8 15.6 1.0 CA B:TYR631 3.9 12.5 1.0 N B:TYR631 3.9 12.8 1.0 CB B:TYR631 3.9 12.1 1.0 CE1 B:TYR666 4.1 17.9 1.0 C6 B:6AJ812 4.1 15.6 1.0 CG B:TYR631 4.1 13.4 1.0 CB B:VAL656 4.2 15.7 1.0 CE2 B:TYR662 4.3 12.2 1.0 CD2 B:TYR662 4.4 12.7 1.0 C B:SER630 4.5 16.6 1.0 CE2 B:TYR631 4.5 14.2 1.0 CZ2 B:TRP659 4.6 15.9 1.0 CZ B:TYR662 4.6 16.6 1.0 OH B:TYR666 4.6 17.1 1.0 CZ B:TYR666 4.6 21.3 1.0 CD1 B:TYR666 4.7 15.1 1.0 C15 B:6AJ812 4.7 12.9 1.0 O14 B:6AJ812 4.9 16.6 1.0 O B:SER630 4.9 14.9 1.0 CG B:TYR662 4.9 13.5 1.0 CG1 B:VAL656 5.0 15.0 1.0

W.L.Wu, J.Hao, M.Domalski, D.A.Burnett, D.Pissarnitski, Z.Zhao, A.Stamford, G.Scapin, Y.D.Gao, A.Soriano, T.M.Kelly, Z.Yao, M.A.Powles, S.Chen, H.Mei, J.Hwa. Discovery of Novel Tricyclic Heterocycles As Potent and Selective Dpp-4 Inhibitors For the Treatment of Type 2 Diabetes. Acs Med.Chem.Lett. V. 7 498 2016.
ISSN: ISSN 1948-5875
PubMed: 27190600
DOI: 10.1021/ACSMEDCHEMLETT.6B00027