Chlorine in PDB 4kqo: Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin

The structure of Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin, PDB code: 4kqo was solved by J.E.Nettleship, D.I.Stuart, R.J.Owens, J.Ren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.10 / 2.31
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	57.049, 74.935, 82.785, 71.26, 86.04, 85.59
R / Rfree (%)	21.7 / 25

The binding sites of Chlorine atom in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin (pdb code 4kqo). 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 Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin, PDB code: 4kqo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin


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 Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:34.1 occ:1.00 N B:VAL491 3.2 32.7 1.0 NH1 B:ARG504 3.4 18.5 1.0 CB B:LYS490 3.7 32.2 1.0 CA B:LYS490 3.7 31.7 1.0 NH2 B:ARG504 3.7 18.2 1.0 CE B:LYS490 3.9 31.5 1.0 CB B:VAL491 3.9 33.4 1.0 C B:LYS490 4.0 32.3 1.0 CZ B:ARG504 4.0 18.0 1.0 CG B:LYS490 4.0 31.7 1.0 CA B:VAL491 4.1 32.7 1.0 CG2 B:VAL491 4.1 33.0 1.0 O B:VAL491 4.6 32.4 1.0 CD B:LYS490 4.6 31.8 1.0 NZ B:LYS490 4.7 31.8 1.0 O B:HOH721 4.8 24.1 1.0 C B:VAL491 4.9 32.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin


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 Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with Piperacillin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:66.4 occ:1.00 NH2 B:ARG274 3.3 82.1 1.0 N B:ARG273 3.5 37.2 1.0 NH2 B:ARG152 3.6 70.4 1.0 O B:ASN271 3.7 34.7 1.0 CA B:ASN272 3.9 36.8 1.0 CZ B:ARG274 4.0 81.3 1.0 C B:ASN271 4.1 32.7 1.0 CG B:ARG273 4.2 34.8 1.0 NH1 B:ARG274 4.2 82.5 1.0 C B:ASN272 4.2 36.4 1.0 N B:ASN272 4.3 35.1 1.0 CB B:ARG273 4.3 36.8 1.0 CZ B:ARG273 4.4 32.5 1.0 CA B:ARG273 4.5 37.9 1.0 NH1 B:ARG273 4.5 31.6 1.0 O B:PRO270 4.5 26.9 1.0 NE B:ARG273 4.5 33.4 1.0 NH2 B:ARG273 4.6 33.5 1.0 CZ B:ARG152 4.8 69.1 1.0 NE B:ARG274 5.0 76.2 1.0 CD B:ARG273 5.0 33.7 1.0

S.S.Van Berkel, J.E.Nettleship, I.K.Leung, J.Brem, H.Choi, D.I.Stuart, T.D.Claridge, M.A.Mcdonough, R.J.Owens, J.Ren, C.J.Schofield. Binding of (5S)-Penicilloic Acid to Penicillin Binding Protein 3. Acs Chem.Biol. V. 8 2112 2013.
ISSN: ISSN 1554-8929
PubMed: 23899657
DOI: 10.1021/CB400200H