Chlorine in PDB 6b22: Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization

The structure of Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization, PDB code: 6b22 was solved by F.Van Den Akker, N.Q.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.00 / 1.93
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	102.539, 102.539, 84.312, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 19.8

The binding sites of Chlorine atom in the Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization (pdb code 6b22). 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 Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization, PDB code: 6b22:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.0 occ:0.37 CL A:CL303 1.0 26.4 0.6 NZ A:LYS84 3.0 19.6 1.0 NE1 A:TRP167 3.0 17.4 1.0 OG A:SER81 3.4 19.1 1.0 O A:HOH558 3.6 15.1 1.0 CE A:LYS84 3.7 18.9 1.0 CA A:SER81 3.7 15.7 1.0 CG A:LYS84 3.7 16.8 1.0 CD1 A:TRP167 3.8 16.9 1.0 CG2 A:VAL130 3.9 23.5 1.0 CB A:SER81 4.0 16.8 1.0 CE2 A:TRP167 4.0 17.4 1.0 CD2 A:LEU168 4.1 24.9 1.0 CD A:LYS84 4.3 17.9 1.0 CG1 A:VAL130 4.3 23.0 1.0 N A:SER81 4.4 14.6 1.0 CA A:VAL130 4.4 19.6 1.0 CB A:VAL130 4.5 22.7 1.0 CZ2 A:TRP167 4.5 17.9 1.0 CAG A:C8Y301 4.5 31.9 1.0 O A:ALA80 4.6 13.2 1.0 C A:ALA80 4.7 14.4 1.0 C A:SER81 4.7 15.4 1.0 O A:SER81 4.7 15.1 1.0 CB A:TYR133 4.8 14.5 1.0 NAO A:C8Y301 4.9 37.8 1.0 CAJ A:C8Y301 5.0 36.9 1.0 CG A:LEU168 5.0 23.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Oxa-24 Beta-Lactamase Complexed with Wck 4234 By Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:26.4 occ:0.63 CL A:CL302 1.0 21.0 0.4 NZ A:LYS84 3.1 19.6 1.0 O A:HOH558 3.1 15.1 1.0 NE1 A:TRP167 3.1 17.4 1.0 CE A:LYS84 3.4 18.9 1.0 CG A:LYS84 3.6 16.8 1.0 CB A:TYR133 3.8 14.5 1.0 CE2 A:TRP167 3.9 17.4 1.0 CA A:VAL130 3.9 19.6 1.0 CG1 A:VAL130 4.0 23.0 1.0 CG2 A:VAL130 4.0 23.5 1.0 CZ2 A:TRP167 4.0 17.9 1.0 CD A:LYS84 4.1 17.9 1.0 CD1 A:TRP167 4.2 16.9 1.0 CB A:VAL130 4.2 22.7 1.0 OG A:SER81 4.3 19.1 1.0 O A:VAL130 4.5 16.6 1.0 CA A:SER81 4.6 15.7 1.0 CG A:TYR133 4.6 14.7 1.0 N A:VAL130 4.7 18.3 1.0 C A:VAL130 4.7 18.2 1.0 CD2 A:LEU168 4.8 24.9 1.0 CB A:SER81 4.8 16.8 1.0 CB A:LYS84 5.0 16.1 1.0

K.M.Papp-Wallace, N.Q.Nguyen, M.R.Jacobs, C.R.Bethel, M.D.Barnes, V.Kumar, S.Bajaksouzian, S.D.Rudin, P.N.Rather, S.Bhavsar, T.Ravikumar, P.K.Deshpande, V.Patil, R.Yeole, S.S.Bhagwat, M.V.Patel, F.Van Den Akker, R.A.Bonomo. Strategic Approaches to Overcome Resistance Against Gram-Negative Pathogens Using Beta-Lactamase Inhibitors and Beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes Wck 5153, Zidebactam (Wck 5107), and Wck 4234. J. Med. Chem. V. 61 4067 2018.
ISSN: ISSN 1520-4804
PubMed: 29627985
DOI: 10.1021/ACS.JMEDCHEM.8B00091