Chlorine in PDB 4lv2: Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid

All present enzymatic activity of Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid:
3.5.2.6;

The structure of Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid, PDB code: 4lv2 was solved by N.London, O.Eidam, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.58 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.670, 78.140, 97.250, 90.00, 116.28, 90.00
R / Rfree (%)	17.2 / 19.3

The binding sites of Chlorine atom in the Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid (pdb code 4lv2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid, PDB code: 4lv2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:36.7 occ:1.00 CL1 A:N95401 0.0 36.7 1.0 C12 A:N95401 1.7 25.4 1.0 N14 A:N95401 2.7 22.9 1.0 C11 A:N95401 2.7 21.7 1.0 OH A:TYR221 3.5 19.1 1.0 O A:HOH643 3.5 27.0 1.0 OE1 A:GLN120 3.7 19.6 1.0 C15 A:N95401 3.9 24.3 1.0 CZ A:TYR221 3.9 18.8 1.0 C10 A:N95401 4.0 19.5 1.0 O A:HOH634 4.3 19.2 1.0 CE2 A:TYR221 4.4 16.2 1.0 N16 A:N95401 4.4 19.9 1.0 CD A:GLN120 4.5 19.6 1.0 O A:HOH635 4.5 19.2 1.0 CE1 A:TYR221 4.6 16.6 1.0 O A:HOH638 4.6 25.5 1.0 O A:HOH650 4.8 31.6 1.0 NE2 A:GLN120 5.0 18.0 1.0

Chlorine binding site 2 out of 3 in the Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:45.5 occ:1.00 CL1 B:N95401 0.0 45.5 1.0 C12 B:N95401 1.7 31.5 1.0 N14 B:N95401 2.7 28.7 1.0 C11 B:N95401 2.7 28.8 1.0 OH B:TYR221 3.5 27.7 1.0 O B:HOH610 3.5 34.0 1.0 OE1 B:GLN120 3.7 21.8 1.0 CZ B:TYR221 3.9 27.1 1.0 C15 B:N95401 4.0 31.2 1.0 C10 B:N95401 4.0 27.6 1.0 O B:HOH597 4.1 28.1 1.0 CE2 B:TYR221 4.3 22.8 1.0 O B:HOH618 4.4 35.5 1.0 O B:HOH596 4.4 24.6 1.0 N16 B:N95401 4.5 28.9 1.0 CD B:GLN120 4.5 20.7 1.0 CE1 B:TYR221 4.6 27.0 1.0 O B:HOH662 4.6 40.1 1.0

Chlorine binding site 3 out of 3 in the Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ampc Beta-Lactamase in Complex with [1-(6-Chloropyrimidin-4-Yl)-1H- Pyrazol-4-Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:43.7 occ:1.00 CL1 B:N95403 0.0 43.7 1.0 C12 B:N95403 1.7 30.6 1.0 N14 B:N95403 2.7 32.1 1.0 C11 B:N95403 2.7 28.6 1.0 OE1 B:GLN56 2.7 28.6 0.4 CD B:GLN56 3.5 30.3 0.4 CG B:GLN56 3.5 28.2 0.4 CB B:TYR40 3.8 25.1 1.0 C15 B:N95403 3.9 29.5 1.0 OG1 B:THR42 4.0 24.7 1.0 C10 B:N95403 4.0 30.0 1.0 CG2 B:THR42 4.0 25.4 1.0 C B:TYR40 4.1 27.4 1.0 O B:TYR40 4.2 27.1 1.0 N B:PHE41 4.3 22.6 1.0 N16 B:N95403 4.5 27.2 1.0 CA B:PHE41 4.5 23.4 1.0 N B:THR42 4.5 23.1 1.0 C B:PHE41 4.5 23.6 1.0 CB B:THR42 4.6 23.3 1.0 CA B:TYR40 4.7 25.1 1.0 NE2 B:GLN56 4.8 28.8 0.4 OE1 B:GLN56 4.8 28.5 0.6 CB B:GLN56 4.9 29.5 0.4 CG B:TYR40 5.0 26.0 1.0 CB B:GLN56 5.0 29.6 0.6

N.London, R.M.Miller, S.Krishnan, K.Uchida, J.J.Irwin, O.Eidam, L.Gibold, P.Cimermancic, R.Bonnet, B.K.Shoichet, J.Taunton. Covalent Docking of Large Libraries For the Discovery of Chemical Probes. Nat.Chem.Biol. 2014.
ISSN: ESSN 1552-4469
PubMed: 25344815
DOI: 10.1038/NCHEMBIO.1666