Chlorine in PDB 7a3l: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A241

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A241:
3.4.14.5;

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A241, PDB code: 7a3l 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)	44.07 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	164.034, 252.779, 261.235, 90, 90, 90
R / Rfree (%)	21.3 / 24.5

The binding sites of Chlorine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, A241 (pdb code 7a3l). 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, A241, PDB code: 7a3l:
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, A241


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, A241 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl905 b:87.9 occ:1.00 OH A:TYR557 3.5 82.3 1.0 CE1 A:TYR557 4.0 79.9 1.0 OE1 A:GLU465 4.1 104.6 1.0 CD1 A:PHE456 4.1 70.2 1.0 CE1 A:PHE456 4.2 70.2 1.0 CZ A:TYR557 4.3 80.8 1.0 CG A:PHE456 4.6 70.9 1.0 CD A:ARG536 4.7 97.1 1.0 CZ A:PHE456 4.8 71.6 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, A241


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, A241 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl906 b:84.4 occ:1.00 OH B:TYR557 3.8 69.3 1.0 CD1 B:PHE456 3.9 67.5 1.0 CE1 B:PHE456 4.2 67.2 1.0 CE1 B:TYR557 4.4 69.3 1.0 OE1 B:GLU465 4.4 106.7 1.0 CG B:PHE456 4.5 67.8 1.0 CZ B:TYR557 4.6 69.5 1.0 CZ B:PHE456 4.9 68.8 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, A241


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, A241 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl905 b:92.3 occ:1.00 OH C:TYR557 3.3 73.2 1.0 CE1 C:TYR557 4.1 77.7 1.0 CD1 C:PHE456 4.1 73.2 1.0 CZ C:TYR557 4.2 75.9 1.0 OE1 C:GLU465 4.2 101.6 1.0 CE1 C:PHE456 4.3 73.7 1.0 CG C:PHE456 4.7 72.7 1.0 CD C:ARG536 4.8 104.6 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.