Chlorine in PDB 4e3o: Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor:
3.5.2.6;

The structure of Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3o was solved by O.Eidam, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.56 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.540, 76.740, 97.880, 90.00, 116.60, 90.00
R / Rfree (%)	16.1 / 18.5

The binding sites of Chlorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor (pdb code 4e3o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor


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 Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:59.9 occ:1.00 CL1 A:0NG401 0.0 59.9 1.0 C11 A:0NG401 1.7 23.0 1.0 S08 A:0NG401 3.0 46.1 1.0 O09 A:0NG401 3.2 51.5 1.0 O10 A:0NG401 3.6 41.8 1.0 O A:HOH665 3.7 35.6 1.0 CD1 A:TYR221 3.8 16.1 1.0 CE1 A:TYR221 3.9 14.6 1.0 CA A:THR319 4.1 15.8 1.0 CG A:TYR221 4.1 16.1 1.0 O A:ALA318 4.2 16.8 1.0 CG2 A:THR319 4.3 14.9 1.0 CB A:THR319 4.3 16.5 1.0 CZ A:TYR221 4.3 16.5 1.0 N07 A:0NG401 4.4 33.9 1.0 CG2 A:VAL211 4.4 20.7 1.0 CD2 A:TYR221 4.5 18.4 1.0 CE2 A:TYR221 4.6 14.6 1.0 O A:HOH805 4.6 42.3 1.0 CB A:TYR221 4.7 13.6 1.0 N A:GLY320 4.8 17.4 1.0 C A:THR319 4.9 20.5 1.0 O A:HOH573 4.9 27.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor


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 Ampc Beta-Lactamase in Complex with A Small Chloromethyl Sulfonamide Boronic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:78.7 occ:1.00 CL1 B:0NG401 0.0 78.7 1.0 C11 B:0NG401 1.7 28.2 1.0 S08 B:0NG401 3.0 39.2 1.0 O09 B:0NG401 3.3 47.0 1.0 O B:HOH677 3.4 43.0 1.0 O10 B:0NG401 3.6 39.4 1.0 CE1 B:TYR221 3.8 24.7 1.0 CD1 B:TYR221 3.9 19.9 1.0 O B:HOH820 4.0 52.4 1.0 CG2 B:VAL211 4.2 25.6 1.0 CZ B:TYR221 4.2 26.0 1.0 CA B:THR319 4.3 23.0 1.0 CG B:TYR221 4.3 20.7 1.0 N07 B:0NG401 4.3 43.1 1.0 CG2 B:THR319 4.4 25.9 1.0 CB B:THR319 4.5 26.2 1.0 O B:HOH596 4.5 30.4 1.0 O B:ALA318 4.5 23.7 1.0 CE2 B:TYR221 4.6 20.5 1.0 CD2 B:TYR221 4.6 22.7 1.0 O B:HOH709 4.7 48.7 1.0 OH B:TYR221 4.8 27.3 1.0 N B:GLY320 4.9 23.9 1.0 O B:HOH819 4.9 49.0 1.0

O.Eidam, C.Romagnoli, G.Dalmasso, S.Barelier, E.Caselli, R.Bonnet, B.K.Shoichet, F.Prati. Fragment-Guided Design of Subnanomolar Beta-Lactamase Inhibitors Active in Vivo. Proc.Natl.Acad.Sci.Usa V. 109 17448 2012.
ISSN: ISSN 0027-8424
PubMed: 23043117
DOI: 10.1073/PNAS.1208337109