Chlorine in PDB 4lv1: Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid

All present enzymatic activity of Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid:
3.5.2.6;

The structure of Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid, PDB code: 4lv1 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)	45.55 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.580, 77.540, 97.640, 90.00, 116.46, 90.00
R / Rfree (%)	17 / 19.5

The binding sites of Chlorine atom in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid (pdb code 4lv1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid, PDB code: 4lv1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-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-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.2 occ:1.00 CL1 A:NL9401 0.0 23.2 1.0 C14 A:NL9401 1.7 16.3 1.0 C13 A:NL9401 2.7 15.3 1.0 C16 A:NL9401 2.7 14.2 1.0 OH A:TYR221 3.5 13.3 1.0 O A:HOH758 3.6 35.1 1.0 OE1 A:GLN120 3.7 14.9 1.0 O A:HOH655 3.7 16.2 1.0 O A:HOH645 3.8 13.6 1.0 C12 A:NL9401 4.0 14.0 1.0 CZ A:TYR221 4.0 13.2 1.0 C10 A:NL9401 4.0 11.9 1.0 O A:HOH646 4.1 14.5 1.0 O A:HOH551 4.2 19.6 1.0 CD A:GLN120 4.3 15.5 1.0 CE2 A:TYR221 4.3 11.1 1.0 C11 A:NL9401 4.5 13.8 1.0 NE2 A:GLN120 4.7 15.1 1.0 CE1 A:TYR221 4.8 11.7 1.0

Chlorine binding site 2 out of 4 in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-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-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:21.2 occ:0.47 CL1 A:NL9402 0.0 21.2 0.5 O04 A:NL9402 0.5 20.1 0.5 B03 A:NL9402 1.5 18.6 0.5 C14 A:NL9402 1.7 19.2 0.5 O05 A:NL9402 2.6 17.0 0.5 C06 A:NL9402 2.7 18.6 0.5 C13 A:NL9402 2.7 14.9 0.5 C16 A:NL9402 2.7 19.5 0.5 O B:HOH608 2.8 17.9 1.0 O A:PRO304 2.9 18.6 1.0 C17 A:NL9402 3.2 19.8 0.5 CG A:PRO303 3.6 21.0 1.0 CD A:PRO306 3.7 20.7 1.0 C07 A:NL9402 3.9 17.6 0.5 C12 A:NL9402 4.0 17.9 0.5 C10 A:NL9402 4.0 21.0 0.5 CG A:PRO306 4.0 20.9 1.0 C A:PRO304 4.0 17.7 1.0 CB A:PRO303 4.1 19.6 1.0 CG2 B:ILE78 4.3 13.4 1.0 O A:PRO303 4.4 17.6 1.0 CD1 B:LEU85 4.4 12.1 1.0 N09 A:NL9402 4.5 20.9 0.5 O A:HOH528 4.5 15.0 1.0 C A:PRO303 4.5 17.8 1.0 C11 A:NL9402 4.5 18.1 0.5 CA A:THR305 4.6 17.8 1.0 N A:PRO306 4.6 18.6 1.0 CG B:LEU85 4.7 12.2 1.0 CB B:LEU85 4.7 12.2 1.0 N A:PRO304 4.7 17.1 1.0 CD A:PRO303 4.8 21.9 1.0 N A:THR305 4.8 16.8 1.0 N08 A:NL9402 4.8 18.4 0.5 CD1 B:ILE78 4.9 11.9 1.0 CA A:PRO303 5.0 18.4 1.0

Chlorine binding site 3 out of 4 in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-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-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:19.7 occ:0.53 CL1 A:NL9402 0.0 19.7 0.5 O04 A:NL9402 0.9 19.6 0.5 B03 A:NL9402 1.5 18.6 0.5 C14 A:NL9402 1.7 19.4 0.5 O05 A:NL9402 2.3 19.0 0.5 C13 A:NL9402 2.7 16.2 0.5 C16 A:NL9402 2.7 19.6 0.5 C06 A:NL9402 2.7 19.2 0.5 O B:PRO304 2.9 16.7 1.0 O A:HOH648 2.9 16.4 1.0 C17 A:NL9402 3.3 19.3 0.5 CG B:PRO303 3.6 19.6 1.0 CD B:PRO306 3.6 17.4 1.0 C12 A:NL9402 4.0 17.4 0.5 C10 A:NL9402 4.0 19.2 0.5 C07 A:NL9402 4.0 17.4 0.5 CG B:PRO306 4.0 18.3 1.0 C B:PRO304 4.1 15.7 1.0 CB B:PRO303 4.1 18.7 1.0 CD1 A:LEU85 4.3 13.0 1.0 CG2 A:ILE78 4.4 17.8 1.0 O B:PRO303 4.5 16.4 1.0 C11 A:NL9402 4.5 17.8 0.5 C B:PRO303 4.5 15.8 1.0 N09 A:NL9402 4.6 21.8 0.5 O A:HOH507 4.6 16.4 1.0 CG A:LEU85 4.6 13.7 1.0 CB A:LEU85 4.6 14.1 1.0 N B:PRO306 4.6 15.2 1.0 CD B:PRO303 4.7 19.4 1.0 N B:PRO304 4.7 15.2 1.0 CA B:THR305 4.7 14.4 1.0 CD2 A:LEU254 4.8 16.8 1.0 N B:THR305 4.9 14.0 1.0 N08 A:NL9402 4.9 18.6 0.5 CA B:PRO303 4.9 17.1 1.0

Chlorine binding site 4 out of 4 in the Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-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 4 of Ampc Beta-Lactamase in Complex with [1-(3-Chlorophenyl)-1H-Pyrazol-4- Yl] Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:24.9 occ:1.00 CL1 B:NL9401 0.0 24.9 1.0 C14 B:NL9401 1.7 25.1 1.0 C16 B:NL9401 2.7 19.9 1.0 C13 B:NL9401 2.7 21.4 1.0 OH B:TYR221 3.5 20.9 1.0 OE1 B:GLN120 3.6 18.0 1.0 O B:HOH635 3.7 27.3 1.0 O B:HOH663 3.8 34.6 1.0 O B:HOH611 4.0 19.9 1.0 C10 B:NL9401 4.0 19.3 1.0 CZ B:TYR221 4.0 19.6 1.0 C12 B:NL9401 4.0 23.1 1.0 O B:HOH614 4.2 25.4 1.0 O B:HOH606 4.2 18.0 1.0 CD B:GLN120 4.3 17.6 1.0 CE2 B:TYR221 4.3 17.8 1.0 C11 B:NL9401 4.5 19.2 1.0 CE1 B:TYR221 4.8 18.9 1.0 NE2 B:GLN120 4.9 17.0 1.0

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