Bromine in PDB 7a3k: Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1, PDB code: 7a3k 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)	49.05 / 2.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	163.264, 250.38, 261.202, 90, 90, 90
R / Rfree (%)	21.7 / 24.4

The structure of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Sodium	(Na)	3 atoms

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 (pdb code 7a3k). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1, PDB code: 7a3k:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 B-Lactam Based Inhibitor, A296.1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br907 b:114.0 occ:1.00 BR1 C:QX8907 0.0 114.0 1.0 C13 C:QX8907 1.9 102.1 1.0 C20 C:QX8907 2.9 100.2 1.0 C11 C:QX8907 2.9 100.0 1.0 CD1 C:LEU881 3.5 70.0 1.0 CD2 C:LEU880 3.7 65.9 1.0 CB C:ARG688 3.7 72.1 1.0 C21 C:QX8907 4.2 98.3 1.0 C6 C:QX8907 4.2 98.4 1.0 CG C:ARG688 4.2 72.9 1.0 CG C:GLU877 4.2 70.0 1.0 CG C:LEU880 4.3 65.3 1.0 CA C:GLU877 4.3 66.0 1.0 CB C:GLU877 4.4 68.8 1.0 O C:GLU877 4.4 65.0 1.0 CB C:LEU880 4.6 64.2 1.0 C3 C:QX8907 4.7 97.5 1.0 O C:ARG688 4.8 71.0 1.0 CD C:ARG688 4.8 73.6 1.0 C C:GLU877 4.9 64.5 1.0 CG C:LEU881 5.0 69.7 1.0 OH C:TYR876 5.0 58.1 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 B-Lactam Based Inhibitor, A296.1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br905 b:118.8 occ:1.00 BR1 A:QX8905 0.0 118.8 1.0 C13 A:QX8905 1.9 108.6 1.0 C11 A:QX8905 2.9 107.3 1.0 C20 A:QX8905 2.9 106.8 1.0 CD1 A:LEU881 3.5 76.0 1.0 CD2 A:LEU880 3.7 68.8 1.0 CB A:ARG688 3.7 69.1 1.0 C6 A:QX8905 4.2 105.1 1.0 C21 A:QX8905 4.2 105.5 1.0 CG A:ARG688 4.2 69.4 1.0 CG A:GLU877 4.3 65.3 1.0 CG A:LEU880 4.3 67.5 1.0 CA A:GLU877 4.4 63.9 1.0 CB A:GLU877 4.5 65.0 1.0 O A:GLU877 4.6 63.5 1.0 CB A:LEU880 4.6 66.4 1.0 O A:ARG688 4.6 68.2 1.0 C3 A:QX8905 4.7 104.4 1.0 OH A:TYR876 4.9 59.1 1.0 CD A:ARG688 4.9 69.3 1.0 CA A:ARG688 4.9 69.4 1.0 C A:ARG688 5.0 69.0 1.0 CD A:GLU877 5.0 65.9 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br905 b:116.5 occ:1.00 BR1 B:QX8905 0.0 116.5 1.0 C13 B:QX8905 1.9 103.6 1.0 C20 B:QX8905 2.9 100.9 1.0 C11 B:QX8905 2.9 101.3 1.0 CD1 B:LEU881 3.5 73.9 1.0 CB B:ARG688 3.7 71.9 1.0 CD2 B:LEU880 3.8 70.4 1.0 C21 B:QX8905 4.2 97.8 1.0 C6 B:QX8905 4.2 98.6 1.0 CG B:ARG688 4.3 72.3 1.0 CG B:GLU877 4.4 70.7 1.0 CG B:LEU880 4.4 69.0 1.0 CA B:GLU877 4.5 67.3 1.0 O B:GLU877 4.6 66.7 1.0 O B:ARG688 4.6 69.7 1.0 CB B:GLU877 4.6 68.7 1.0 CB B:LEU880 4.6 68.1 1.0 C3 B:QX8905 4.7 95.9 1.0 CD1 B:LEU692 4.9 70.7 1.0 CA B:ARG688 4.9 72.5 1.0 CG B:LEU692 4.9 70.6 1.0 C B:ARG688 5.0 71.2 1.0 CG B:LEU881 5.0 73.3 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.