Chlorine in PDB 7a3j: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272, PDB code: 7a3j was solved by B.H.Ross, R.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.54 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	164.377, 252.959, 260.869, 90, 90, 90
R / Rfree (%)	19.7 / 23.2

The binding sites of Chlorine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272 (pdb code 7a3j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272, PDB code: 7a3j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl903 b:87.2 occ:1.00 CE1 C:TYR169 3.9 83.7 1.0 CZ C:TYR169 4.0 85.3 1.0 OH C:TYR169 4.1 88.0 1.0 O C:TYR169 4.1 85.3 1.0 CD1 C:TYR169 4.4 82.1 1.0 CE2 C:TYR169 4.6 84.5 1.0 SD C:MET84 4.9 97.3 1.0 O C:PHE83 4.9 73.9 1.0 O C:ASP82 5.0 74.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:96.6 occ:1.00 CZ A:TYR169 4.3 83.6 1.0 CE2 A:TYR169 4.4 83.3 1.0 O A:TYR169 4.4 87.7 1.0 OH A:TYR169 4.4 84.8 1.0 CE1 A:TYR169 4.9 84.7 1.0 CD2 A:TYR169 4.9 85.4 1.0 O A:PHE83 4.9 74.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A272 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:97.8 occ:1.00 O B:TYR169 4.0 77.6 1.0 CE2 B:TYR169 4.0 80.8 1.0 CZ B:TYR169 4.2 80.3 1.0 OH B:TYR169 4.3 78.9 1.0 CD2 B:TYR169 4.6 79.4 1.0 SD B:MET84 4.7 88.8 1.0 CE1 B:TYR169 4.8 78.3 1.0

L.Fehr, L.A.R.Carvalho, B.H.Ross, K.Lum, A.C.Vieira, R.Kiefersauer, R.Geiss-Friedlander, M.Kaiser, T.Rodrigues, S.D.Lucas, B.F.Cravatt, R.Huber, R.Moreira. Discovery and Development of 4-Oxo-Beta-Lactams As Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 To Be Published.