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Chlorine in PDB 5qah: Oxa-48 in Complex with Compound 9B

Enzymatic activity of Oxa-48 in Complex with Compound 9B

All present enzymatic activity of Oxa-48 in Complex with Compound 9B:
3.5.2.6;

Protein crystallography data

The structure of Oxa-48 in Complex with Compound 9B, PDB code: 5qah 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) 43.63 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.908, 108.889, 124.809, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 20.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 9B (pdb code 5qah). 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 9B, PDB code: 5qah:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qah

Go back to Chlorine Binding Sites List in 5qah
Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 9B


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 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:23.7
occ:1.00
HH22 A:ARG206 2.3 23.3 1.0
HH12 A:ARG206 2.4 25.0 1.0
O A:HOH618 2.5 37.2 1.0
NH2 A:ARG206 3.1 19.3 1.0
NH1 A:ARG206 3.2 20.7 1.0
HD22 A:LEU196 3.4 18.9 1.0
HA A:GLN193 3.4 19.6 1.0
HG3 A:GLN193 3.5 18.2 1.0
CZ A:ARG206 3.6 19.2 1.0
HH21 A:ARG206 3.7 23.3 1.0
HH11 A:ARG206 3.9 25.0 1.0
HB2 A:GLN193 4.1 16.9 1.0
HB2 A:LEU196 4.1 15.7 1.0
CA A:GLN193 4.3 16.2 1.0
CD2 A:LEU196 4.3 15.6 1.0
CG A:GLN193 4.4 15.1 1.0
HD13 A:LEU196 4.5 18.7 1.0
CB A:GLN193 4.5 13.9 1.0
HD23 A:LEU196 4.7 18.9 1.0
HD21 A:LEU196 4.8 18.9 1.0
O A:HOH426 4.9 47.8 1.0
NE A:ARG206 4.9 14.4 1.0
HG2 A:GLN193 4.9 18.2 1.0
CB A:LEU196 5.0 13.0 1.0

Chlorine binding site 2 out of 2 in 5qah

Go back to Chlorine Binding Sites List in 5qah
Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 9B


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 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:22.3
occ:1.00
HH22 B:ARG206 2.3 19.5 1.0
HH12 B:ARG206 2.4 17.4 1.0
NH2 B:ARG206 3.1 16.1 1.0
NH1 B:ARG206 3.2 14.4 1.0
HA B:GLN193 3.3 22.9 1.0
HD22 B:LEU196 3.5 20.3 1.0
HG3 B:GLN193 3.5 20.1 1.0
CZ B:ARG206 3.6 16.6 1.0
HH21 B:ARG206 3.8 19.5 1.0
HH11 B:ARG206 3.9 17.4 1.0
HB2 B:GLN193 4.1 19.3 1.0
HB2 B:LEU196 4.1 19.6 1.0
CA B:GLN193 4.2 19.0 1.0
CG B:GLN193 4.3 16.7 1.0
CB B:GLN193 4.4 15.9 1.0
CD2 B:LEU196 4.4 16.8 1.0
HD13 B:LEU196 4.6 21.3 1.0
O B:HOH498 4.6 49.4 1.0
HD23 B:LEU196 4.8 20.3 1.0
NE B:ARG206 4.9 15.2 1.0
HG2 B:GLN193 4.9 20.1 1.0
HD21 B:LEU196 4.9 20.3 1.0
CB B:LEU196 5.0 16.2 1.0
O B:GLN193 5.0 15.6 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 07:23:05 2025

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