Chlorine in PDB 4n8e: DPP4 Complexed with Compound 12A

All present enzymatic activity of DPP4 Complexed with Compound 12A:
3.4.14.5;

The structure of DPP4 Complexed with Compound 12A, PDB code: 4n8e was solved by N.Ostermann, F.Zink, M.Kroemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.88 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.090, 122.048, 191.348, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.8

The binding sites of Chlorine atom in the DPP4 Complexed with Compound 12A (pdb code 4n8e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the DPP4 Complexed with Compound 12A, PDB code: 4n8e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the DPP4 Complexed with Compound 12A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DPP4 Complexed with Compound 12A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl815 b:16.1 occ:1.00 CL1 A:2KV815 0.0 16.1 1.0 C12 A:2KV815 1.7 19.0 1.0 C7 A:2KV815 2.7 18.8 1.0 C20 A:2KV815 2.8 19.1 1.0 CD2 A:TYR631 3.7 13.6 1.0 CE2 A:TYR666 3.8 14.2 1.0 CG2 A:VAL656 3.8 15.5 1.0 CE2 A:TYR662 3.8 16.2 1.0 CH2 A:TRP659 3.9 15.5 1.0 C4 A:2KV815 4.0 16.4 1.0 CZ3 A:TRP659 4.0 15.4 1.0 C19 A:2KV815 4.0 18.4 1.0 CB A:TYR631 4.1 9.7 1.0 CZ A:TYR662 4.1 19.3 1.0 CA A:TYR631 4.2 10.3 1.0 CD2 A:TYR662 4.2 15.5 1.0 N A:TYR631 4.3 11.3 1.0 CZ A:TYR666 4.3 18.1 1.0 CD2 A:TYR666 4.3 14.4 1.0 CG A:TYR631 4.3 11.3 1.0 OH A:TYR662 4.4 15.9 1.0 OH A:TYR666 4.5 15.2 1.0 C18 A:2KV815 4.5 18.5 1.0 CE2 A:TYR631 4.7 14.4 1.0 CB A:VAL656 4.7 15.4 1.0 CE1 A:TYR662 4.8 15.4 1.0 O A:HOH1156 4.8 7.9 1.0 CG A:TYR662 4.8 14.7 1.0 C A:SER630 4.9 13.0 1.0

Chlorine binding site 2 out of 2 in the DPP4 Complexed with Compound 12A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of DPP4 Complexed with Compound 12A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl810 b:17.4 occ:1.00 CL1 B:2KV810 0.0 17.4 1.0 C12 B:2KV810 1.8 13.8 1.0 C7 B:2KV810 2.7 14.9 1.0 C20 B:2KV810 2.8 9.0 1.0 CD2 B:TYR631 3.6 16.4 1.0 CE2 B:TYR666 3.7 17.6 1.0 CH2 B:TRP659 3.7 17.5 1.0 CG2 B:VAL656 3.8 10.2 1.0 CZ3 B:TRP659 3.9 16.8 1.0 CE2 B:TYR662 3.9 7.0 1.0 C4 B:2KV810 4.0 15.8 1.0 C19 B:2KV810 4.0 9.8 1.0 CB B:TYR631 4.0 15.8 1.0 CA B:TYR631 4.2 15.6 1.0 N B:TYR631 4.2 15.6 1.0 CZ B:TYR662 4.2 9.5 1.0 CD2 B:TYR666 4.2 16.1 1.0 CG B:TYR631 4.2 16.2 1.0 CD2 B:TYR662 4.2 7.3 1.0 CZ B:TYR666 4.3 22.7 1.0 OH B:TYR666 4.4 28.9 1.0 C18 B:2KV810 4.5 12.0 1.0 CE2 B:TYR631 4.5 16.6 1.0 OH B:TYR662 4.6 7.3 1.0 O B:HOH939 4.6 15.6 1.0 CB B:VAL656 4.7 11.5 1.0 CE1 B:TYR662 4.8 6.8 1.0 CG B:TYR662 4.8 7.8 1.0 C B:SER630 4.9 17.8 1.0 CZ2 B:TRP659 5.0 17.0 1.0

K.Namoto, F.Sirockin, N.Ostermann, F.Gessier, S.Flohr, R.Sedrani, B.Gerhartz, J.Trappe, U.Hassiepen, A.Duttaroy, S.Ferreira, J.M.Sutton, D.E.Clark, G.Fenton, M.Beswick, D.K.Baeschlin. Discovery of C-(1-Aryl-Cyclohexyl)-Methylamines As Selective, Orally Available Inhibitors of Dipeptidyl Peptidase IV. Bioorg.Med.Chem.Lett. V. 24 731 2014.
ISSN: ISSN 0960-894X
PubMed: 24439847
DOI: 10.1016/J.BMCL.2013.12.118