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Chlorine in PDB 5qai: Oxa-48 in Complex with Compound 12A

Enzymatic activity of Oxa-48 in Complex with Compound 12A

All present enzymatic activity of Oxa-48 in Complex with Compound 12A:
3.5.2.6;

Protein crystallography data

The structure of Oxa-48 in Complex with Compound 12A, PDB code: 5qai was solved by B.A.Lund, H.K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.50 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.255, 108.766, 124.263, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 12A (pdb code 5qai). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Oxa-48 in Complex with Compound 12A, PDB code: 5qai:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qai

Go back to Chlorine Binding Sites List in 5qai
Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 12A


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 12A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:18.3
occ:1.00
HH22 A:ARG206 2.4 19.1 1.0
HH12 A:ARG206 2.4 17.5 1.0
NH2 A:ARG206 3.2 15.9 1.0
NH1 A:ARG206 3.2 14.6 1.0
HD22 A:LEU196 3.3 22.2 1.0
HA A:GLN193 3.4 17.5 1.0
HG3 A:GLN193 3.6 21.9 1.0
CZ A:ARG206 3.6 15.6 1.0
HH21 A:ARG206 3.9 19.1 1.0
HH11 A:ARG206 3.9 17.5 1.0
HB2 A:LEU196 4.1 15.5 1.0
HB2 A:GLN193 4.2 18.3 1.0
CD2 A:LEU196 4.3 18.4 1.0
CA A:GLN193 4.3 14.6 1.0
HD13 A:LEU196 4.4 19.0 1.0
CG A:GLN193 4.4 18.2 1.0
CB A:GLN193 4.5 15.2 1.0
HD23 A:LEU196 4.6 22.2 1.0
HD21 A:LEU196 4.7 22.2 1.0
O A:HOH543 4.8 34.9 1.0
CB A:LEU196 4.9 12.9 1.0
NE A:ARG206 4.9 15.9 1.0
O A:GLN193 5.0 15.7 1.0

Chlorine binding site 2 out of 2 in 5qai

Go back to Chlorine Binding Sites List in 5qai
Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 12A


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 12A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:19.1
occ:1.00
HH12 D:ARG206 2.5 17.1 1.0
HH22 D:ARG206 2.5 19.4 1.0
NH1 D:ARG206 3.2 14.2 1.0
NH2 D:ARG206 3.2 16.1 1.0
HD22 D:LEU196 3.4 26.7 1.0
HA D:GLN193 3.4 19.6 1.0
HG3 D:GLN193 3.6 20.2 1.0
CZ D:ARG206 3.7 15.4 1.0
HH11 D:ARG206 3.9 17.1 1.0
HH21 D:ARG206 3.9 19.4 1.0
HB2 D:LEU196 4.2 18.5 1.0
HB2 D:GLN193 4.2 18.4 1.0
CA D:GLN193 4.3 16.3 1.0
CD2 D:LEU196 4.3 22.2 1.0
CG D:GLN193 4.4 16.8 1.0
CB D:GLN193 4.5 15.3 1.0
HD13 D:LEU196 4.5 18.9 1.0
HD23 D:LEU196 4.6 26.7 1.0
HD21 D:LEU196 4.8 26.7 1.0
O D:HOH468 4.9 37.4 1.0
HG2 D:GLN193 5.0 20.2 1.0
CB D:LEU196 5.0 15.3 1.0
NE D:ARG206 5.0 16.1 1.0

Reference:

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
Page generated: Sat Jul 12 07:23:17 2025

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