Chlorine in PDB 4kqq: Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid

The structure of Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid, PDB code: 4kqq 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)	46.98 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.931, 74.168, 82.121, 71.60, 86.05, 85.85
R / Rfree (%)	20.4 / 24.6

The binding sites of Chlorine atom in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid (pdb code 4kqq). 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 Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid, PDB code: 4kqq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid


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 (5S)-Penicilloic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:54.0 occ:1.00 OG A:SER313 3.0 40.2 1.0 N A:SER313 3.1 37.7 1.0 CB A:SER313 3.4 39.1 1.0 CD A:PRO312 3.5 39.6 1.0 N A:PRO312 3.6 37.1 1.0 CB A:LYS311 3.7 39.1 1.0 CG A:LYS311 3.7 40.6 1.0 CD A:LYS311 3.8 43.0 1.0 CA A:SER313 3.8 37.8 1.0 CB A:PRO312 4.0 36.4 1.0 C A:PRO312 4.0 37.9 1.0 C A:LYS311 4.0 37.0 1.0 CA A:PRO312 4.1 36.0 1.0 CG A:PRO312 4.2 38.8 1.0 CA A:LYS311 4.4 37.0 1.0 CE A:LYS311 4.6 45.5 1.0 O A:LYS311 4.6 37.5 1.0 C A:SER313 5.0 37.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid


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 (5S)-Penicilloic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:32.8 occ:1.00 N B:VAL491 3.1 26.0 1.0 NH1 B:ARG504 3.2 20.1 1.0 O B:HOH840 3.2 33.9 1.0 NH2 B:ARG504 3.7 25.1 1.0 CB B:VAL491 3.8 29.2 1.0 CG2 B:VAL491 3.8 29.4 1.0 CA B:LYS490 3.8 22.1 1.0 CB B:LYS490 3.9 24.6 1.0 CE B:LYS490 3.9 24.6 1.0 CZ B:ARG504 3.9 22.6 1.0 C B:LYS490 3.9 25.0 1.0 CA B:VAL491 4.0 27.2 1.0 CG B:LYS490 4.0 22.2 1.0 O B:HOH714 4.2 16.1 1.0 O B:VAL491 4.5 30.5 1.0 CD B:LYS490 4.6 24.1 1.0 C B:VAL491 4.8 28.4 1.0 O B:HOH724 4.9 10.7 1.0 NZ B:LYS490 5.0 26.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid


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 Penicillin-Binding Protein 3 From Pseudomonas Aeruginosa in Complex with (5S)-Penicilloic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:40.5 occ:1.00 N B:ASN501 3.1 31.2 1.0 NE B:ARG499 3.4 33.5 1.0 CB B:ARG499 3.5 33.2 1.0 N B:GLU500 3.6 32.3 1.0 NH1 B:ARG499 3.6 33.3 1.0 CA B:ASN501 3.8 30.5 1.0 C B:ASN501 3.8 26.1 1.0 N B:ALA502 3.9 23.9 1.0 CZ B:ARG499 3.9 33.0 1.0 CB B:ASN501 4.0 35.7 1.0 C B:ARG499 4.2 31.2 1.0 CA B:ARG499 4.2 33.0 1.0 C B:GLU500 4.2 32.5 1.0 CB B:ALA502 4.2 20.9 1.0 CG B:ARG499 4.3 33.7 1.0 CA B:GLU500 4.3 35.2 1.0 CD B:ARG499 4.4 31.3 1.0 O B:ASN501 4.4 25.2 1.0 CB B:GLU500 4.6 40.1 1.0 CA B:ALA502 4.7 20.1 1.0 CG B:ASN501 5.0 42.7 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