Chlorine in PDB 4jf6: Structure of Oxa-23 at pH 7.0

All present enzymatic activity of Structure of Oxa-23 at pH 7.0:
3.5.2.6;

The structure of Structure of Oxa-23 at pH 7.0, PDB code: 4jf6 was solved by C.A.Smith, S.B.Vakulenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.80 / 2.50
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	173.662, 173.662, 81.449, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 28.5

The structure of Structure of Oxa-23 at pH 7.0 also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Chlorine atom in the Structure of Oxa-23 at pH 7.0 (pdb code 4jf6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Oxa-23 at pH 7.0, PDB code: 4jf6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Oxa-23 at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Oxa-23 at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:90.4 occ:1.00 O A:LEU63 3.2 53.8 1.0 N A:LEU63 4.0 49.5 1.0 ND2 A:ASN37 4.1 86.1 1.0 C A:LEU63 4.2 48.4 1.0 CA A:LEU63 4.5 43.7 1.0 OD1 A:ASN37 4.6 94.6 1.0 CE1 A:TYR64 4.6 64.0 1.0 CB A:LEU63 4.6 36.5 1.0 CG A:ASN37 4.7 99.7 1.0 CD1 A:TYR64 4.9 60.3 1.0 C A:ASN62 5.0 57.8 1.0

Chlorine binding site 2 out of 4 in the Structure of Oxa-23 at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Oxa-23 at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:86.1 occ:1.00 O A:ASN66 3.6 53.0 1.0 N A:LEU68 3.7 52.0 1.0 C A:ASN66 3.8 49.9 1.0 CG A:LEU68 3.8 43.3 1.0 CA A:ALA67 4.0 51.3 1.0 N A:ALA67 4.1 50.1 1.0 CB A:LEU68 4.4 48.2 1.0 C A:ALA67 4.4 56.6 1.0 CD1 A:LEU68 4.6 36.2 1.0 CA A:ASN66 4.6 48.3 1.0 CA A:LEU68 4.7 44.9 1.0 CD2 A:LEU68 4.7 42.4 1.0 CE1 A:HIS41 4.9 41.3 1.0

Chlorine binding site 3 out of 4 in the Structure of Oxa-23 at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Oxa-23 at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:91.4 occ:1.00 ND2 A:ASN98 3.6 44.0 1.0 O A:HOH496 4.1 61.2 1.0 CG A:ASN98 4.1 42.8 1.0 O A:HOH486 4.2 58.5 1.0 OD1 A:ASN98 4.3 52.6 1.0

Chlorine binding site 4 out of 4 in the Structure of Oxa-23 at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Oxa-23 at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:88.3 occ:1.00 N A:SER109 3.7 48.0 1.0 OG A:SER109 3.7 45.5 1.0 C A:ARG108 3.8 54.0 1.0 NZ A:LYS107 3.9 76.9 1.0 CA A:SER109 3.9 45.1 1.0 CD A:LYS107 4.0 67.1 1.0 O A:ARG108 4.1 54.5 1.0 O A:LYS107 4.2 52.6 1.0 CA A:ARG108 4.3 42.2 1.0 O A:HOH477 4.3 56.5 1.0 CB A:SER109 4.5 43.2 1.0 O A:HOH462 4.6 41.5 1.0 CE A:LYS107 4.6 72.3 1.0 C A:LYS107 4.7 51.8 1.0 N A:ARG108 4.8 38.8 1.0

C.A.Smith, N.T.Antunes, N.K.Stewart, M.Toth, M.Kumarasiri, M.Chang, S.Mobashery, S.B.Vakulenko. Structural Basis For Carbapenemase Activity of the Oxa-23 Beta-Lactamase From Acinetobacter Baumannii. Chem.Biol. V. 20 1107 2013.
ISSN: ISSN 1074-5521
PubMed: 24012371
DOI: 10.1016/J.CHEMBIOL.2013.07.015