Fluorine in PDB 2oqv: Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine

All present enzymatic activity of Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine:
3.4.14.5;

The structure of Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine, PDB code: 2oqv was solved by Z.Pei, X.Li, T.W.Von Geldern, K.L.Longenecker, D.Pireh, K.D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	119.52 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.012, 118.203, 232.517, 90.00, 90.00, 90.00
R / Rfree (%)	24.3 / 30.9

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine (pdb code 2oqv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine, PDB code: 2oqv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine


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 (DPP4) with Piperidine-Constrained Phenethylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:28.1 occ:1.00 F25 A:MA9901 0.0 28.1 1.0 C24 A:MA9901 1.3 30.3 1.0 C17 A:MA9901 2.4 31.1 1.0 C23 A:MA9901 2.4 30.7 1.0 C16 A:MA9901 2.7 32.9 1.0 NH2 A:ARG125 3.0 26.0 1.0 ND2 A:ASN710 3.1 23.8 1.0 N27 A:MA9901 3.2 34.6 1.0 OH A:TYR662 3.3 23.3 1.0 OE2 A:GLU205 3.4 20.2 1.0 C26 A:MA9901 3.5 36.0 1.0 C18 A:MA9901 3.6 30.1 1.0 C21 A:MA9901 3.6 30.4 1.0 CG A:ASN710 3.7 24.2 1.0 OD1 A:ASN710 3.7 25.6 1.0 CD2 A:HIS740 4.0 24.7 1.0 C15 A:MA9901 4.0 36.0 1.0 C19 A:MA9901 4.1 29.3 1.0 NE2 A:HIS740 4.3 24.6 1.0 C28 A:MA9901 4.3 37.3 1.0 CZ A:ARG125 4.3 26.3 1.0 CZ A:TYR662 4.5 22.1 1.0 CD A:GLU205 4.6 21.7 1.0 C14 A:MA9901 4.7 37.1 1.0 F22 A:MA9901 4.7 30.4 1.0 OG A:SER630 4.8 22.3 1.0 CB A:ASN710 4.9 23.3 1.0 N A:MA9901 5.0 38.4 1.0

Fluorine binding site 2 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine


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 (DPP4) with Piperidine-Constrained Phenethylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:30.4 occ:1.00 F22 A:MA9901 0.0 30.4 1.0 C21 A:MA9901 1.3 30.4 1.0 C19 A:MA9901 2.3 29.3 1.0 C23 A:MA9901 2.4 30.7 1.0 F A:MA9901 2.7 30.4 1.0 CG2 A:VAL656 3.2 19.6 1.0 CG2 A:VAL711 3.3 22.0 1.0 C18 A:MA9901 3.6 30.1 1.0 C24 A:MA9901 3.6 30.3 1.0 N A:TYR631 3.8 21.6 1.0 CE1 A:TYR662 4.0 21.7 1.0 CB A:SER630 4.0 22.3 1.0 CZ A:TYR662 4.0 22.1 1.0 C17 A:MA9901 4.1 31.1 1.0 C A:SER630 4.1 22.1 1.0 CA A:SER630 4.2 22.3 1.0 OH A:TYR662 4.3 23.3 1.0 CA A:TYR631 4.4 21.3 1.0 CD1 A:TYR662 4.4 21.8 1.0 CB A:VAL656 4.4 19.7 1.0 CE2 A:TYR662 4.5 21.9 1.0 CB A:VAL711 4.6 21.7 1.0 F25 A:MA9901 4.7 28.1 1.0 OG A:SER630 4.8 22.3 1.0 O A:SER630 4.8 22.4 1.0 NE2 A:HIS740 4.8 24.6 1.0 CG1 A:VAL711 4.8 21.2 1.0 CB A:TYR631 4.8 20.5 1.0 CG A:TYR662 4.9 22.3 1.0 CD2 A:TYR662 4.9 22.6 1.0 N A:VAL656 4.9 20.6 1.0

Fluorine binding site 3 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine


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 (DPP4) with Piperidine-Constrained Phenethylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:30.4 occ:1.00 F A:MA9901 0.0 30.4 1.0 C19 A:MA9901 1.3 29.3 1.0 C21 A:MA9901 2.4 30.4 1.0 C18 A:MA9901 2.4 30.1 1.0 F22 A:MA9901 2.7 30.4 1.0 CD2 A:TYR631 3.3 18.9 1.0 CB A:TYR631 3.4 20.5 1.0 OH A:TYR666 3.5 21.9 1.0 CE1 A:TYR666 3.6 21.8 1.0 C17 A:MA9901 3.6 31.1 1.0 C23 A:MA9901 3.6 30.7 1.0 CZ A:TYR666 3.7 22.0 1.0 CG A:TYR631 3.8 19.4 1.0 CA A:TYR631 3.9 21.3 1.0 N A:TYR631 4.0 21.6 1.0 CH2 A:TRP659 4.0 19.4 1.0 C24 A:MA9901 4.1 30.3 1.0 OH A:TYR547 4.4 30.8 1.0 CE2 A:TYR631 4.4 18.1 1.0 CD1 A:TYR666 4.4 20.6 1.0 CZ3 A:TRP659 4.4 20.3 1.0 CE2 A:TYR662 4.6 21.9 1.0 CG2 A:VAL656 4.6 19.6 1.0 CE2 A:TYR666 4.7 21.5 1.0 CZ A:TYR662 4.8 22.1 1.0 C16 A:MA9901 4.9 32.9 1.0 C A:SER630 4.9 22.1 1.0 CD2 A:TYR662 5.0 22.6 1.0

Z.Pei, X.Li, T.W.Geldern, K.Longenecker, D.Pireh, K.D.Stewart, B.J.Backes, C.Lai, T.H.Lubben, S.J.Ballaron, D.W.Beno, A.J.Kempf-Grote, H.L.Sham, J.M.Trevillyan. Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines As Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem. V. 50 1983 2007.
ISSN: ISSN 0022-2623
PubMed: 17367123
DOI: 10.1021/JM061436D