Chlorine in PDB 5qa4: Oxa-48 in Complex with Compound 3A

All present enzymatic activity of Oxa-48 in Complex with Compound 3A:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 3A, PDB code: 5qa4 was solved by B.A.Lund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.56 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.099, 108.936, 124.908, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.3

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 3A (pdb code 5qa4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Oxa-48 in Complex with Compound 3A, PDB code: 5qa4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Oxa-48 in Complex with Compound 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48 in Complex with Compound 3A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:17.9 occ:1.00 HH22 B:ARG206 2.3 21.6 1.0 HH12 B:ARG206 2.4 18.9 1.0 NH2 B:ARG206 3.1 17.9 1.0 NH1 B:ARG206 3.2 15.7 1.0 HA B:GLN193 3.4 14.6 1.0 HD22 B:LEU196 3.4 19.7 1.0 HG3 B:GLN193 3.5 15.3 1.0 CZ B:ARG206 3.6 17.4 1.0 HH21 B:ARG206 3.8 21.6 1.0 HH11 B:ARG206 3.9 18.9 1.0 HB2 B:GLN193 4.1 17.8 1.0 HB2 B:LEU196 4.2 22.1 1.0 CA B:GLN193 4.3 12.1 1.0 CD2 B:LEU196 4.4 16.4 1.0 CG B:GLN193 4.4 12.7 1.0 HD13 B:LEU196 4.5 16.4 1.0 CB B:GLN193 4.5 14.8 1.0 HD23 B:LEU196 4.7 19.7 1.0 HD21 B:LEU196 4.8 19.7 1.0 NE B:ARG206 4.9 13.1 1.0 O B:HOH611 4.9 26.2 1.0 O B:HOH484 4.9 26.5 1.0 HG2 B:GLN193 4.9 15.3 1.0

Chlorine binding site 2 out of 3 in the Oxa-48 in Complex with Compound 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48 in Complex with Compound 3A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:43.6 occ:1.00 O B:HOH453 2.4 57.4 1.0 HG B:SER171 2.7 26.5 0.4 HD3 B:ARG174 2.7 22.4 1.0 HH21 B:ARG174 3.1 41.1 1.0 HG22 B:ILE170 3.2 19.4 1.0 HA B:SER171 3.3 16.8 0.6 HA B:SER171 3.3 15.2 0.4 OG B:SER171 3.4 22.0 0.4 O B:HOH505 3.4 62.6 1.0 HD2 B:ARG174 3.4 22.4 1.0 CD B:ARG174 3.5 18.6 1.0 HB2 B:SER171 3.8 19.1 0.6 NH2 B:ARG174 3.8 34.2 1.0 CA B:SER171 4.0 12.6 0.4 CG2 B:ILE170 4.0 16.2 1.0 CA B:SER171 4.0 14.0 0.6 HG21 B:ILE170 4.1 19.4 1.0 N B:SER171 4.2 14.8 0.6 N B:SER171 4.3 14.5 0.4 CB B:SER171 4.3 17.6 0.4 HH22 B:ARG174 4.3 41.1 1.0 NE B:ARG174 4.3 25.1 1.0 CB B:SER171 4.4 15.9 0.6 H B:SER171 4.4 17.8 0.6 HZ2 B:TRP25 4.4 28.4 1.0 CZ B:ARG174 4.4 35.5 1.0 H B:SER171 4.5 17.5 0.4 CD2 B:TRP47 4.5 19.0 1.0 CE2 B:TRP47 4.5 23.6 1.0 HG3 B:ARG174 4.5 19.1 1.0 CE3 B:TRP47 4.5 24.5 1.0 HG23 B:ILE170 4.6 19.4 1.0 CZ2 B:TRP47 4.6 25.0 1.0 CZ3 B:TRP47 4.6 26.5 1.0 HB3 B:SER171 4.6 21.2 0.4 CG B:ARG174 4.6 15.8 1.0 C B:ILE170 4.6 16.1 1.0 O B:HOH548 4.7 27.6 1.0 CH2 B:TRP47 4.7 25.1 1.0 HB2 B:ARG174 4.8 21.0 1.0 O B:ILE170 4.8 12.8 1.0 HB B:ILE170 4.8 21.2 1.0 OG B:SER171 4.9 26.2 0.6 O B:HOH495 4.9 45.0 1.0 HE3 B:TRP47 4.9 29.5 1.0 CB B:ILE170 5.0 17.6 1.0

Chlorine binding site 3 out of 3 in the Oxa-48 in Complex with Compound 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Oxa-48 in Complex with Compound 3A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:21.7 occ:1.00 HH22 C:ARG206 2.3 17.2 1.0 HH12 C:ARG206 2.5 19.2 1.0 O C:HOH622 3.0 46.4 1.0 NH2 C:ARG206 3.1 14.5 1.0 NH1 C:ARG206 3.2 15.9 1.0 HA C:GLN193 3.4 16.9 1.0 HD22 C:LEU196 3.5 19.8 1.0 HG3 C:GLN193 3.5 22.9 1.0 CZ C:ARG206 3.6 16.5 1.0 HH21 C:ARG206 3.7 17.2 1.0 HH11 C:ARG206 3.9 19.2 1.0 HB2 C:GLN193 4.1 18.0 1.0 HB2 C:LEU196 4.3 17.1 1.0 CA C:GLN193 4.3 14.2 1.0 CG C:GLN193 4.4 19.1 1.0 CD2 C:LEU196 4.4 16.5 1.0 CB C:GLN193 4.4 14.9 1.0 HD13 C:LEU196 4.5 19.0 1.0 HD23 C:LEU196 4.8 19.8 1.0 HD21 C:LEU196 4.8 19.8 1.0 NE C:ARG206 4.9 13.7 1.0 O C:HOH522 4.9 39.3 1.0 HG2 C:GLN193 4.9 22.9 1.0

S.Akhter, B.A.Lund, A.Ismael, M.Langer, J.Isaksson, T.Christopeit, H.S.Leiros, A.Bayer. A Focused Fragment Library Targeting the Antibiotic Resistance Enzyme - Oxacillinase-48: Synthesis, Structural Evaluation and Inhibitor Design. Eur J Med Chem V. 145 634 2018.
ISSN: ISSN 1768-3254
PubMed: 29348071
DOI: 10.1016/J.EJMECH.2017.12.085