Bromine in PDB 7ayr: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B115

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B115:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B115, PDB code: 7ayr 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)	48.96 / 2.69
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	149.563, 149.563, 269.633, 90, 90, 120
R / Rfree (%)	18.7 / 23

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B115 (pdb code 7ayr). 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, B115, PDB code: 7ayr:
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, B115


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, B115 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br903 b:127.3 occ:1.00 BR1 A:S9W903 0.0 127.3 1.0 C29 A:S9W903 1.9 92.3 1.0 C28 A:S9W903 2.8 91.9 1.0 C30 A:S9W903 3.0 80.0 1.0 CD2 A:LEU880 3.7 82.5 1.0 CB A:ARG688 3.8 77.4 1.0 C27 A:S9W903 4.1 81.6 1.0 CG A:LEU880 4.2 79.4 1.0 CD2 A:LEU881 4.2 87.0 1.0 C31 A:S9W903 4.2 78.0 1.0 CA A:GLU877 4.3 72.6 1.0 CG A:ARG688 4.3 74.0 1.0 CG A:GLU877 4.4 79.5 1.0 CG A:LEU881 4.4 90.2 1.0 CB A:LEU880 4.4 71.6 1.0 O A:GLU877 4.4 66.4 1.0 CB A:GLU877 4.5 79.7 1.0 C26 A:S9W903 4.7 78.0 1.0 O A:ARG688 4.8 71.9 1.0 C A:GLU877 4.9 75.8 1.0 CD A:ARG688 4.9 74.7 1.0 OH A:TYR876 5.0 67.3 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, B115


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, B115 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br903 b:113.9 occ:1.00 BR1 B:S9W903 0.0 113.9 1.0 C29 B:S9W903 1.9 88.8 1.0 C28 B:S9W903 2.7 85.3 1.0 C30 B:S9W903 2.9 74.5 1.0 CD1 B:LEU881 3.5 87.8 1.0 CD2 B:LEU880 3.7 80.0 1.0 CB B:ARG688 3.9 73.9 1.0 C27 B:S9W903 4.1 77.9 1.0 CA B:GLU877 4.1 72.0 1.0 C31 B:S9W903 4.2 74.5 1.0 CB B:GLU877 4.2 74.8 1.0 CG B:GLU877 4.3 76.8 1.0 CG B:LEU880 4.3 76.5 1.0 O B:GLU877 4.3 70.4 1.0 CB B:LEU880 4.4 72.9 1.0 CG B:ARG688 4.5 75.6 1.0 C26 B:S9W903 4.6 70.8 1.0 C B:GLU877 4.8 71.4 1.0 O B:ARG688 4.8 70.5 1.0 CD B:ARG688 4.9 81.4 1.0 CG B:LEU881 4.9 81.2 1.0 CD B:GLU877 4.9 79.1 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.