Chlorine in PDB 6yeo: Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2

All present enzymatic activity of Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2:
3.5.2.6;

The structure of Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2, PDB code: 6yeo was solved by P.A.Lang, C.J.Schofield, J.Brem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.68 / 2.04
Space group	P 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.683, 179.590, 99.658, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.3

The structure of Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2 (pdb code 6yeo). 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 Ampc From E. Coli with Cyclic Boronate 2, PDB code: 6yeo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2


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 From E. Coli with Cyclic Boronate 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:54.0 occ:1.00 N A:GLN56 3.5 20.5 1.0 O A:HOH594 3.6 48.3 1.0 CB A:THR55 3.7 24.9 1.0 CA A:THR55 3.8 22.5 1.0 CG A:GLN56 4.0 25.9 1.0 C A:THR55 4.1 20.9 1.0 CB A:GLN56 4.3 24.1 1.0 CG2 A:THR55 4.3 25.8 1.0 CD A:GLN56 4.5 28.8 1.0 CA A:GLN56 4.5 21.9 1.0 OE1 A:GLN56 4.5 29.5 1.0 OG1 A:THR42 4.8 28.8 1.0 OG1 A:THR55 4.8 25.3 1.0 NE2 A:GLN57 5.0 54.2 1.0 O A:VAL54 5.0 24.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2


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 From E. Coli with Cyclic Boronate 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:52.0 occ:1.00 N B:ILE189 3.3 27.5 1.0 N B:ASN190 3.5 31.2 1.0 NE2 B:GLN175 3.6 47.3 1.0 O B:ASN190 3.9 32.4 1.0 CB B:ILE189 3.9 30.1 1.0 CA B:ILE189 4.0 28.0 1.0 CE3 B:TRP188 4.2 35.1 1.0 CA B:TRP188 4.2 28.9 1.0 C B:TRP188 4.3 24.7 1.0 C B:ILE189 4.3 30.7 1.0 CG B:GLN175 4.4 41.0 1.0 CA B:ASN190 4.4 33.8 1.0 CB B:TRP188 4.4 30.1 1.0 CD B:GLN175 4.5 45.8 1.0 ND2 B:ASN190 4.5 41.5 1.0 C B:ASN190 4.6 31.5 1.0 CB B:ASN190 4.6 37.8 1.0 CG1 B:ILE189 4.7 29.1 1.0 CD1 B:ILE189 5.0 30.9 1.0 CG B:ASN190 5.0 40.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ampc From E. Coli with Cyclic Boronate 2


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 Ampc From E. Coli with Cyclic Boronate 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:59.8 occ:1.00 O D:HOH612 3.5 47.7 1.0 O D:HOH679 3.8 53.4 1.0 N D:GLN56 3.8 43.0 1.0 CA D:THR55 4.1 43.1 1.0 CG D:GLN56 4.2 46.0 1.0 CB D:THR55 4.2 44.5 1.0 OE1 D:GLN56 4.3 48.7 1.0 OG1 D:THR42 4.4 43.2 1.0 C D:THR55 4.4 42.1 1.0 CD D:GLN56 4.4 47.5 1.0 CB D:GLN56 4.6 44.7 1.0 CG2 D:THR42 4.7 40.2 1.0 CA D:GLN56 4.8 42.9 1.0 CG2 D:THR55 4.8 44.9 1.0 O D:VAL54 5.0 42.1 1.0

P.A.Lang, A.Parkova, T.M.Leissing, K.Calvopina, R.Cain, A.Krajnc, T.D.Panduwawala, J.Philippe, C.W.G.Fishwick, P.Trapencieris, M.G.P.Page, C.J.Schofield, J.Brem. Bicyclic Boronates As Potent Inhibitors of Ampc, the Class C Beta-Lactamase From Escherichia Coli Biomolecules 2020.
ISSN: ESSN 2218-273X
DOI: 10.3390/BIOM10060899