Bromine in PDB 7oz7: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, L84

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, L84:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, L84, PDB code: 7oz7 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)	43.74 / 2.60
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	149.422, 149.422, 269.767, 90, 90, 120
R / Rfree (%)	22.2 / 26

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, L84 (pdb code 7oz7). 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, L84, PDB code: 7oz7:
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, L84


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, L84 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br901 b:133.1 occ:1.00 BR A:MQ2901 0.0 133.1 1.0 C29 A:MQ2901 1.9 111.8 1.0 C28 A:MQ2901 2.8 110.0 1.0 C30 A:MQ2901 2.9 107.2 1.0 CD2 A:LEU880 3.6 67.3 1.0 CD1 A:LEU881 3.7 72.4 1.0 CB A:ARG688 3.8 62.7 1.0 C27 A:MQ2901 4.2 106.7 1.0 CG A:LEU880 4.2 66.6 1.0 C31 A:MQ2901 4.2 105.5 1.0 CG A:ARG688 4.4 61.8 1.0 CB A:LEU880 4.5 66.4 1.0 O A:ARG688 4.6 63.3 1.0 CD2 A:LEU692 4.6 71.2 1.0 C26 A:MQ2901 4.7 103.8 1.0 CG A:GLU877 4.7 65.3 1.0 CA A:GLU877 4.7 61.6 1.0 CD A:ARG688 4.8 61.6 1.0 CG A:LEU692 4.8 72.1 1.0 OH A:TYR876 4.8 54.5 1.0 O A:GLU877 4.9 60.1 1.0 C A:ARG688 4.9 62.4 1.0 CB A:GLU877 4.9 63.6 1.0 CA A:ARG688 5.0 63.1 1.0 CD1 A:LEU692 5.0 73.3 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, L84


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, L84 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br901 b:124.3 occ:1.00 BR B:MQ2901 0.0 124.3 1.0 C29 B:MQ2901 1.9 106.4 1.0 C28 B:MQ2901 2.8 101.9 1.0 C30 B:MQ2901 2.9 102.4 1.0 CD1 B:LEU881 3.3 69.2 1.0 CD2 B:LEU880 3.6 64.9 1.0 CB B:ARG688 3.7 64.7 1.0 CG B:GLU877 4.1 60.9 1.0 C27 B:MQ2901 4.1 99.0 1.0 CB B:GLU877 4.1 59.4 1.0 CG B:ARG688 4.2 65.8 1.0 C31 B:MQ2901 4.2 98.8 1.0 CA B:GLU877 4.2 58.1 1.0 O B:GLU877 4.3 56.3 1.0 CG B:LEU880 4.4 65.2 1.0 CB B:LEU880 4.5 64.6 1.0 C26 B:MQ2901 4.7 96.6 1.0 CG B:LEU881 4.7 68.7 1.0 O B:ARG688 4.7 60.7 1.0 C B:GLU877 4.8 56.9 1.0 CD B:ARG688 4.8 65.8 1.0 CD B:GLU877 4.8 61.4 1.0 CD2 B:LEU692 4.9 72.9 1.0 CD2 B:LEU881 4.9 69.0 1.0 CA B:ARG688 5.0 65.3 1.0

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