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Chlorine in PDB 6q5b: Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance

Enzymatic activity of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance

All present enzymatic activity of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance:
3.5.2.6;

Protein crystallography data

The structure of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance, PDB code: 6q5b was solved by C.Frohlich, V.Sorum, A.M.Thomassen, P.J.Johnsen, H.K.S.Leiros, O.Samuelsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.83 / 2.22
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.115, 105.802, 125.268, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 26.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance (pdb code 6q5b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance, PDB code: 6q5b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6q5b

Go back to Chlorine Binding Sites List in 6q5b
Chlorine binding site 1 out of 4 in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:23.6
occ:1.00
 HH12 A:ARG206 2.4 22.3 1.0
HH12 B:ARG206 2.5 23.5 1.0
HH22 A:ARG206 2.6 20.3 1.0
HH22 B:ARG206 2.6 18.1 1.0
HD22 A:LEU196 3.1 28.5 1.0
NH1 A:ARG206 3.2 18.5 1.0
NH1 B:ARG206 3.3 19.5 1.0
NH2 A:ARG206 3.3 16.9 1.0
HA A:GLN193 3.4 24.5 1.0
NH2 B:ARG206 3.4 15.0 1.0
HG3 A:GLN193 3.4 22.4 1.0
HA B:GLN193 3.5 19.1 1.0
HD22 B:LEU196 3.6 31.4 1.0
CZ A:ARG206 3.7 17.3 1.0
CZ B:ARG206 3.8 21.2 1.0
HH11 A:ARG206 3.8 22.3 1.0
HH11 B:ARG206 3.9 23.5 1.0
HG3 B:GLN193 3.9 17.3 1.0
HB2 A:LEU196 4.0 28.1 1.0
CD2 A:LEU196 4.1 23.7 1.0
HH21 A:ARG206 4.1 20.3 1.0
HH21 B:ARG206 4.1 18.1 1.0
HB2 B:GLN193 4.1 24.9 1.0
HB2 A:GLN193 4.2 24.3 1.0
HB2 B:LEU196 4.2 23.7 1.0
CA A:GLN193 4.3 20.4 1.0
CG A:GLN193 4.3 18.6 1.0
HD23 A:LEU196 4.3 28.5 1.0
HD13 B:LEU196 4.3 22.4 1.0
CA B:GLN193 4.4 15.9 1.0
CB A:GLN193 4.5 20.2 1.0
HD21 A:LEU196 4.5 28.5 1.0
HD13 A:LEU196 4.5 23.9 1.0
CD2 B:LEU196 4.6 26.1 1.0
CB B:GLN193 4.6 20.7 1.0
O B:HOH513 4.6 23.9 1.0
CG B:GLN193 4.7 14.4 1.0
HG2 A:GLN193 4.7 22.4 1.0
CB A:LEU196 4.9 23.4 1.0
O A:GLN193 4.9 19.1 1.0
CG A:LEU196 4.9 24.4 1.0
HD23 B:LEU196 4.9 31.4 1.0
CB B:LEU196 5.0 19.7 1.0

Chlorine binding site 2 out of 4 in 6q5b

Go back to Chlorine Binding Sites List in 6q5b
Chlorine binding site 2 out of 4 in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:47.8
occ:1.00
 H A:LEU111 1.9 27.4 1.0
O A:ASP88 2.7 15.4 1.0
N A:LEU111 2.8 22.7 1.0
HB2 A:LEU111 2.8 25.4 1.0
O A:GLN91 2.9 25.9 1.0
HA A:GLU89 2.9 27.7 1.0
HB2 A:ASN110 2.9 24.9 1.0
H A:GLN91 3.0 25.5 1.0
HE2 A:PHE93 3.0 32.6 1.0
HB3 A:GLN91 3.1 29.9 1.0
C A:GLU89 3.2 26.1 1.0
O A:GLU89 3.2 25.6 1.0
N A:GLN91 3.3 21.2 1.0
HB3 A:LEU111 3.3 25.4 1.0
CB A:LEU111 3.4 21.1 1.0
HA A:ASN110 3.4 30.1 1.0
HG13 A:VAL86 3.4 31.2 1.0
CA A:GLU89 3.5 23.0 1.0
CA A:LEU111 3.6 20.7 1.0
C A:ASP88 3.7 19.6 1.0
C A:GLN91 3.7 25.1 1.0
C A:ASN110 3.7 19.1 1.0
CB A:ASN110 3.7 20.6 1.0
N A:HIS90 3.7 21.8 1.0
CA A:ASN110 3.8 25.0 1.0
CA A:GLN91 3.8 22.0 1.0
CB A:GLN91 3.8 24.8 1.0
HG11 A:VAL86 3.8 31.2 1.0
CE2 A:PHE93 3.9 27.1 1.0
C A:HIS90 3.9 25.0 1.0
CG1 A:VAL86 4.0 25.9 1.0
HB2 A:GLN91 4.0 29.9 1.0
N A:GLU89 4.0 19.6 1.0
HA A:LEU111 4.1 24.9 1.0
H A:HIS90 4.1 26.2 1.0
HD2 A:PHE93 4.2 36.2 1.0
HG12 A:VAL86 4.2 31.2 1.0
HB3 A:ASN110 4.2 24.9 1.0
CA A:HIS90 4.3 29.2 1.0
CD2 A:PHE93 4.5 30.1 1.0
HA A:HIS90 4.5 35.2 1.0
H A:ASP88 4.5 30.0 1.0
H A:ILE112 4.5 28.3 1.0
O A:HIS90 4.7 27.1 1.0
HA A:GLN91 4.7 26.5 1.0
CG A:ASN110 4.8 24.2 1.0
HB2 A:GLU89 4.8 26.3 1.0
CG A:LEU111 4.8 21.0 1.0
CB A:GLU89 4.8 21.8 1.0
O A:ASN110 4.9 20.2 1.0
C A:LEU111 4.9 23.6 1.0
CZ A:PHE93 4.9 31.4 1.0
H A:GLU89 4.9 23.6 1.0
HD22 A:LEU111 4.9 31.4 1.0
HZ A:PHE93 4.9 37.8 1.0

Chlorine binding site 3 out of 4 in 6q5b

Go back to Chlorine Binding Sites List in 6q5b
Chlorine binding site 3 out of 4 in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:54.7
occ:1.00
 HG B:SER184 2.3 28.3 1.0
HH21 B:ARG186 2.7 28.7 1.0
HD3 B:ARG186 2.8 30.2 1.0
HG B:SER187 2.9 36.3 1.0
OG B:SER184 3.1 23.5 1.0
HB3 B:ARG186 3.3 27.4 1.0
NH2 B:ARG186 3.5 23.9 1.0
OG B:SER187 3.6 30.2 1.0
O B:HOH525 3.8 48.4 1.0
HB3 B:SER184 3.8 29.6 1.0
CD B:ARG186 3.8 25.1 1.0
H B:SER187 3.8 29.2 1.0
HA B:ASP82 3.8 33.3 1.0
HH22 B:ARG186 3.8 28.7 1.0
CB B:SER184 3.9 24.6 1.0
HB2 B:SER184 4.0 29.6 1.0
CB B:ARG186 4.2 22.7 1.0
O B:HOH418 4.2 22.2 1.0
HD2 B:ARG186 4.3 30.2 1.0
N B:SER187 4.3 24.3 1.0
HG2 B:ARG186 4.3 33.9 1.0
CG B:ARG186 4.3 28.2 1.0
O B:LEU81 4.4 25.1 1.0
CZ B:ARG186 4.5 19.8 1.0
OD1 B:ASP82 4.5 38.3 1.0
NE B:ARG186 4.6 20.2 1.0
HB2 B:ARG186 4.7 27.4 1.0
CB B:SER187 4.7 27.4 1.0
HA B:SER187 4.7 28.5 1.0
CA B:ASP82 4.8 27.6 1.0
CA B:SER187 4.8 23.7 1.0
HB3 B:LEU81 4.9 29.6 1.0

Chlorine binding site 4 out of 4 in 6q5b

Go back to Chlorine Binding Sites List in 6q5b
Chlorine binding site 4 out of 4 in the Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Oxa-48_P68A-Avi. Evolutionary Trade-Offs of Oxa-48 Mediated Ceftazidime-Avibactam Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:21.4
occ:1.00
 HH12 C:ARG206 2.3 22.1 1.0
HH12 D:ARG206 2.4 24.5 1.0
HH22 C:ARG206 2.5 26.8 1.0
HH22 D:ARG206 2.5 19.3 1.0
HD22 C:LEU196 3.1 20.7 1.0
NH1 C:ARG206 3.1 18.3 1.0
NH1 D:ARG206 3.2 20.3 1.0
NH2 C:ARG206 3.3 22.3 1.0
NH2 D:ARG206 3.3 16.0 1.0
HD22 D:LEU196 3.4 33.5 1.0
HA C:GLN193 3.4 28.8 1.0
HA D:GLN193 3.5 27.3 1.0
HG3 C:GLN193 3.7 44.0 1.0
CZ C:ARG206 3.7 19.6 1.0
CZ D:ARG206 3.7 24.2 1.0
HG3 D:GLN193 3.7 23.9 1.0
HH11 C:ARG206 3.8 22.1 1.0
HH11 D:ARG206 3.9 24.5 1.0
HH21 C:ARG206 4.0 26.8 1.0
HH21 D:ARG206 4.0 19.3 1.0
HB2 D:LEU196 4.0 31.2 1.0
HB2 C:GLN193 4.1 28.8 1.0
CD2 C:LEU196 4.1 17.2 1.0
HB2 C:LEU196 4.1 29.1 1.0
HD13 D:LEU196 4.3 23.8 1.0
HB2 D:GLN193 4.3 30.9 1.0
CA C:GLN193 4.3 23.9 1.0
CD2 D:LEU196 4.3 27.9 1.0
HD23 C:LEU196 4.3 20.7 1.0
CA D:GLN193 4.4 22.7 1.0
HD13 C:LEU196 4.4 26.1 1.0
HD21 C:LEU196 4.5 20.7 1.0
CB C:GLN193 4.5 23.9 1.0
CG C:GLN193 4.5 36.6 1.0
CG D:GLN193 4.6 19.9 1.0
O D:HOH541 4.6 29.8 1.0
CB D:GLN193 4.6 25.7 1.0
HD23 D:LEU196 4.7 33.5 1.0
HD21 D:LEU196 4.8 33.5 1.0
CB D:LEU196 4.8 26.0 1.0
CB C:LEU196 4.9 24.2 1.0
CG C:LEU196 5.0 18.3 1.0
O C:GLN193 5.0 21.7 1.0
NE C:ARG206 5.0 20.9 1.0

Reference:

C.Frohlich, V.Sorum, A.M.Thomassen, P.J.Johnsen, H.S.Leiros, O.Samuelsen. Oxa-48-Mediated Ceftazidime-Avibactam Resistance Is Associated with Evolutionary Trade-Offs. Msphere V. 4 2019.
ISSN: ESSN 2379-5042
PubMed: 30918055
DOI: 10.1128/MSPHERE.00024-19
Page generated: Sat Jul 12 18:44:59 2025

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