Bromine in PDB 7ayq: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B114

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B114:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B114, PDB code: 7ayq 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)	48.94 / 2.45
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	149.505, 149.505, 269.331, 90, 90, 120
R / Rfree (%)	19.3 / 22.8

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, B114 (pdb code 7ayq). 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, B114, PDB code: 7ayq:
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, B114


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, B114 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br904 b:109.9 occ:1.00 BR1 A:S9Z904 0.0 109.9 1.0 C5 A:S9Z904 1.9 79.4 1.0 C6 A:S9Z904 2.8 71.9 1.0 C4 A:S9Z904 2.9 70.3 1.0 CD2 A:LEU880 3.9 72.0 1.0 CD2 A:LEU881 3.9 74.4 1.0 O A:GLU877 3.9 55.7 1.0 CB A:ARG688 4.0 61.8 1.0 CA A:GLU877 4.1 60.5 1.0 C7 A:S9Z904 4.2 72.7 1.0 CG A:LEU881 4.2 76.6 1.0 C3 A:S9Z904 4.2 68.1 1.0 CB A:GLU877 4.3 67.8 1.0 CG A:LEU880 4.3 65.0 1.0 CG A:ARG688 4.3 58.4 1.0 CG A:GLU877 4.3 74.4 1.0 C A:GLU877 4.5 61.2 1.0 CB A:LEU880 4.5 59.7 1.0 C2 A:S9Z904 4.7 68.7 1.0 CD A:ARG688 4.8 63.0 1.0 N A:LEU881 4.9 66.0 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, B114


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, B114 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br904 b:93.7 occ:1.00 BR1 B:S9Z904 0.0 93.7 1.0 C5 B:S9Z904 1.9 84.1 1.0 C6 B:S9Z904 2.8 69.2 1.0 C4 B:S9Z904 3.0 76.8 1.0 CA B:GLU877 3.9 55.7 1.0 O B:GLU877 4.0 55.6 1.0 CD2 B:LEU881 4.1 79.1 1.0 C7 B:S9Z904 4.1 64.0 1.0 CB B:GLU877 4.1 60.2 1.0 CD2 B:LEU880 4.1 68.8 1.0 CB B:ARG688 4.1 61.5 1.0 CG B:LEU881 4.1 73.7 1.0 C3 B:S9Z904 4.2 68.8 1.0 CG B:GLU877 4.3 64.3 1.0 C B:GLU877 4.4 52.2 1.0 CB B:LEU880 4.5 63.8 1.0 CG B:ARG688 4.5 56.6 1.0 CG B:LEU880 4.5 69.2 1.0 CD B:ARG688 4.6 66.9 1.0 C2 B:S9Z904 4.7 59.4 1.0 CD B:GLU877 4.9 70.1 1.0 CD1 B:LEU881 4.9 75.3 1.0 N B:LEU881 4.9 66.0 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.