Chlorine in PDB 7a3i: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375, PDB code: 7a3i 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)	49.33 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	163.649, 252.318, 259.962, 90, 90, 90
R / Rfree (%)	21.7 / 24.1

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 also contains other interesting chemical elements:

Bromine	(Br)	6 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 (pdb code 7a3i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375, PDB code: 7a3i:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl904 b:90.3 occ:1.00 OG A:SER516 3.8 66.3 1.0 O A:ALA513 4.1 72.3 1.0 O A:ILE514 4.5 62.4 1.0 CB A:SER516 4.6 64.5 1.0 C A:ILE514 4.8 63.1 1.0 O A:PRO560 4.9 76.8 1.0 C A:THR515 4.9 59.0 1.0 N A:SER516 4.9 59.4 1.0 C A:ALA513 5.0 71.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:85.2 occ:1.00 OG B:SER516 3.4 60.6 1.0 O B:ALA513 4.1 67.1 1.0 CB B:SER516 4.4 58.7 1.0 O B:ILE514 4.7 58.4 1.0 N B:SER516 4.7 56.6 1.0 C B:THR515 4.8 55.7 1.0 O B:PRO560 4.8 76.3 1.0 C B:ILE514 5.0 58.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl904 b:82.0 occ:1.00 OG C:SER516 3.8 63.8 1.0 O C:ALA513 4.0 69.4 1.0 O C:PRO560 4.1 79.4 1.0 O C:ILE514 4.7 64.8 1.0 CB C:SER516 4.9 62.8 1.0 C C:PRO560 4.9 79.3 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.