Fluorine in PDB 2bub: Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor:
3.4.14.5;

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 2bub was solved by S.Nordhoff, S.Cerezo-Galvez, A.Feurer, O.Hill, V.G.Matassa, G.Metz, C.Rummey, M.Thiemann, P.J.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.486, 66.773, 425.407, 90.00, 90.00, 90.00
R / Rfree (%)	25.8 / 32.9

The binding sites of Fluorine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor (pdb code 2bub). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 2bub:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1771 b:36.3 occ:1.00 F8 A:FPB1771 0.0 36.3 1.0 C5 A:FPB1771 1.3 39.2 1.0 C7 A:FPB1771 2.3 39.5 1.0 C3 A:FPB1771 2.3 40.1 1.0 C9 A:FPB1771 2.8 40.5 1.0 OD1 A:ASN710 2.8 24.4 1.0 OH A:TYR662 2.9 27.8 1.0 ND2 A:ASN710 3.2 23.0 1.0 CG A:ASN710 3.3 25.6 1.0 OE2 A:GLU205 3.3 32.4 1.0 N18 A:FPB1771 3.5 40.0 1.0 NH2 A:ARG125 3.6 28.4 1.0 C6 A:FPB1771 3.6 38.7 1.0 C2 A:FPB1771 3.6 39.4 1.0 C10 A:FPB1771 3.8 41.2 1.0 NE2 A:HIS740 3.9 31.1 1.0 OG A:SER630 4.0 33.7 1.0 CD2 A:HIS740 4.0 32.3 1.0 C4 A:FPB1771 4.1 39.5 1.0 CZ A:TYR662 4.2 30.1 1.0 CD A:GLU205 4.5 33.0 1.0 CB A:ASN710 4.6 26.4 1.0 C24 A:FPB1771 4.7 60.4 1.0 CE1 A:TYR662 4.8 29.2 1.0 C11 A:FPB1771 4.9 45.0 1.0 CZ A:ARG125 4.9 28.8 1.0 C23 A:FPB1771 4.9 60.9 1.0 CG2 A:VAL711 4.9 23.2 1.0 CE1 A:HIS740 5.0 32.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1771 b:27.4 occ:1.00 F8 B:FPB1771 0.0 27.4 1.0 C5 B:FPB1771 1.3 23.3 1.0 C7 B:FPB1771 2.3 21.6 1.0 C3 B:FPB1771 2.3 25.1 1.0 C9 B:FPB1771 2.8 24.2 1.0 N18 B:FPB1771 2.9 19.2 1.0 OD1 B:ASN710 3.1 33.0 1.0 O B:HOH2130 3.3 30.6 1.0 O B:HOH2131 3.3 27.8 1.0 C10 B:FPB1771 3.4 21.4 1.0 OG B:SER630 3.5 27.2 1.0 OH B:TYR662 3.5 38.9 1.0 C6 B:FPB1771 3.6 22.5 1.0 C2 B:FPB1771 3.6 25.2 1.0 NH2 B:ARG125 3.6 35.6 1.0 OE2 B:GLU205 3.9 23.3 1.0 CD2 B:HIS740 4.0 30.9 1.0 C4 B:FPB1771 4.1 26.2 1.0 NE2 B:HIS740 4.1 32.2 1.0 CG B:ASN710 4.2 33.2 1.0 CB B:SER630 4.4 26.6 1.0 C11 B:FPB1771 4.4 20.4 1.0 ND2 B:ASN710 4.6 32.9 1.0 CZ B:ARG125 4.7 33.4 1.0 CZ B:TYR662 4.7 38.5 1.0 C23 B:FPB1771 5.0 48.7 1.0

S.Nordhoff, S.Cerezo-Galvez, A.Feurer, O.Hill, V.G.Matassa, G.Metz, C.Rummey, M.Thiemann, P.J.Edwards. The Reversed Binding of Beta-Phenethylamine Inhibitors of Dpp-IV: X-Ray Structures and Properties of Novel Fragment and Elaborated Inhibitors. Bioorg. Med. Chem. Lett. V. 16 1744 2006.
ISSN: ISSN 0960-894X
PubMed: 16376544
DOI: 10.1016/J.BMCL.2005.11.103