Bromine in PDB 7or4: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142, PDB code: 7or4 was solved by B.Ross, R.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.74 / 2.44
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	149.443, 149.443, 269.388, 90, 90, 120
R / Rfree (%)	21.5 / 25.3

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142 (pdb code 7or4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142, PDB code: 7or4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br902 b:95.1 occ:1.00 BR1 B:2YI902 0.0 95.1 1.0 C33 B:2YI902 1.9 75.3 1.0 C32 B:2YI902 2.8 74.0 1.0 C34 B:2YI902 2.9 64.1 1.0 CD2 B:LEU880 3.5 67.5 1.0 CB B:ARG688 3.7 60.1 1.0 CD1 B:LEU881 4.0 75.0 1.0 C31 B:2YI902 4.1 74.9 1.0 CG B:LEU880 4.2 58.9 1.0 CA B:GLU877 4.2 53.1 1.0 C35 B:2YI902 4.2 72.0 1.0 CG B:ARG688 4.2 53.2 1.0 O B:GLU877 4.3 52.8 1.0 CB B:GLU877 4.4 60.3 1.0 CG B:GLU877 4.4 61.1 1.0 CB B:LEU880 4.5 53.8 1.0 C30 B:2YI902 4.7 72.8 1.0 C B:GLU877 4.8 56.4 1.0 CD B:ARG688 4.8 57.8 1.0 O B:ARG688 4.8 63.8 1.0 CD2 B:LEU692 4.9 58.5 1.0 CA B:ARG688 4.9 57.5 1.0 OH B:TYR876 4.9 56.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B142 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br902 b:97.9 occ:1.00 BR1 A:2YI902 0.0 97.9 1.0 C33 A:2YI902 1.9 86.4 1.0 C32 A:2YI902 2.9 74.1 1.0 C34 A:2YI902 2.9 83.0 1.0 CD1 A:LEU881 3.3 70.6 1.0 CD2 A:LEU880 3.6 59.1 1.0 CB A:ARG688 4.0 62.1 1.0 CA A:GLU877 4.0 55.9 1.0 O A:GLU877 4.1 53.0 1.0 CB A:GLU877 4.1 59.2 1.0 C31 A:2YI902 4.2 73.9 1.0 C35 A:2YI902 4.2 71.4 1.0 CG A:GLU877 4.3 63.9 1.0 CG A:LEU880 4.3 61.0 1.0 CB A:LEU880 4.4 59.4 1.0 CG A:ARG688 4.5 69.1 1.0 C A:GLU877 4.5 54.3 1.0 C30 A:2YI902 4.7 64.8 1.0 O A:ARG688 4.8 49.1 1.0 CD A:ARG688 4.8 71.3 1.0 CG A:LEU881 4.8 70.9 1.0 CD A:GLU877 4.9 68.1 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.