Chlorine in PDB 4e8o: Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii

The structure of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii, PDB code: 4e8o was solved by P.J.Stogios, G.Minasov, A.Dong, E.Evdokimova, V.Yim, P.Courvalin, A.Savchenko, W.F.Anderson, Center For Structural Genomics Ofinfectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.50 / 2.14
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.963, 46.048, 46.082, 102.55, 97.13, 111.21
R / Rfree (%)	18.6 / 22.8

The binding sites of Chlorine atom in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii (pdb code 4e8o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii, PDB code: 4e8o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:61.1 occ:1.00 ND2 B:ASN68 3.9 29.3 1.0 OE1 B:GLU136 3.9 33.4 1.0 OD1 A:ASP115 3.9 25.3 1.0 N A:ALA117 4.1 19.9 1.0 CG A:ASP115 4.3 25.8 1.0 OD2 A:ASP115 4.3 26.9 1.0 C A:ALA116 4.4 20.2 1.0 CG2 B:VAL138 4.5 31.2 1.0 O B:HOH335 4.5 40.9 1.0 CA A:ALA116 4.6 20.8 1.0 CA A:ALA117 4.6 19.6 1.0 O A:HOH334 4.7 22.4 1.0 CG B:ASN68 4.8 27.0 1.0 CD B:GLU136 4.8 33.8 1.0 N A:ALA116 4.8 20.9 1.0 CG1 B:VAL138 4.9 32.5 1.0 O A:ALA116 4.9 18.8 1.0 CB A:ALA117 5.0 20.0 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:80.5 occ:0.60 CL A:CL202 0.0 80.5 0.6 CL A:CL202 0.0 80.5 0.4 N A:ALA40 3.4 39.2 1.0 CB A:ALA40 3.8 42.3 1.0 CA A:GLN39 4.0 37.6 1.0 O A:THR38 4.2 40.7 1.0 CA A:ALA40 4.2 39.6 1.0 C A:GLN39 4.2 36.6 1.0 CB A:GLN39 4.7 37.1 1.0 ND1 A:HIS41 4.7 44.0 1.0 CG A:GLN39 4.9 39.4 1.0 N A:HIS41 5.0 38.6 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:80.5 occ:0.40 CL A:CL202 0.0 80.5 0.4 CL A:CL202 0.0 80.5 0.6 N A:ALA40 3.3 39.2 1.0 CB A:ALA40 3.8 42.3 1.0 CA A:GLN39 4.0 37.6 1.0 O A:THR38 4.2 40.7 1.0 CA A:ALA40 4.2 39.6 1.0 C A:GLN39 4.2 36.6 1.0 CB A:GLN39 4.7 37.1 1.0 ND1 A:HIS41 4.7 44.0 1.0 CG A:GLN39 4.9 39.4 1.0 N A:HIS41 5.0 38.6 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:66.2 occ:1.00 O A:HOH337 3.4 48.7 1.0 CE A:MET126 3.5 30.1 1.0 N A:VAL83 3.5 39.4 1.0 NE A:ARG88 3.6 45.8 1.0 NH2 A:ARG88 4.0 44.7 1.0 CZ A:ARG88 4.1 45.9 1.0 O A:VAL83 4.1 44.5 1.0 CA A:PHE82 4.1 35.8 1.0 CB A:VAL83 4.2 42.2 1.0 C A:PHE82 4.2 37.9 1.0 O A:ILE81 4.3 34.5 1.0 CA A:VAL83 4.3 41.7 1.0 CD A:ARG88 4.4 47.6 1.0 CG2 A:VAL83 4.4 40.9 1.0 SD A:MET126 4.6 50.2 1.0 CG A:ARG88 4.6 48.0 1.0 C A:VAL83 4.7 44.1 1.0 C A:ILE81 4.8 34.5 1.0 N A:PHE82 4.8 34.7 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:76.8 occ:1.00 NE2 B:GLN10 3.6 40.6 1.0 NE2 B:GLN52 4.0 73.0 1.0 CD B:GLN52 4.2 72.0 1.0 CZ B:TYR48 4.2 38.6 1.0 CE1 B:TYR48 4.3 40.0 1.0 OH B:TYR48 4.5 38.1 1.0 CD B:GLN10 4.5 39.8 1.0 CG B:GLN10 4.6 40.0 1.0 OE1 B:GLN52 4.6 72.2 1.0 CE2 B:TYR48 4.6 37.2 1.0 CG B:GLN52 4.7 70.2 1.0 SD B:MET4 4.7 53.8 1.0 CD1 B:TYR48 4.7 41.3 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:68.5 occ:1.00 OE1 A:GLU136 3.8 31.4 1.0 N B:ALA117 4.0 21.8 1.0 CG2 A:VAL138 4.1 28.9 1.0 ND2 A:ASN68 4.1 33.8 1.0 C B:ALA116 4.4 22.2 1.0 CA B:ALA117 4.4 22.4 1.0 CD A:GLU136 4.5 33.6 1.0 OD2 B:ASP115 4.6 28.3 1.0 O B:HOH312 4.7 26.7 1.0 CB B:ALA117 4.7 23.0 1.0 OD1 B:ASP115 4.7 28.7 1.0 CA B:ALA116 4.7 22.0 1.0 OE2 A:GLU136 4.8 35.8 1.0 CG B:ASP115 4.8 27.5 1.0 O B:ALA116 5.0 22.8 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:73.3 occ:1.00 N B:ALA40 3.6 33.9 1.0 O B:HOH371 3.7 55.0 1.0 CA B:GLN39 4.0 32.1 1.0 O B:THR38 4.1 31.0 1.0 CB B:ALA40 4.3 37.2 1.0 C B:GLN39 4.3 32.6 1.0 CA B:ALA40 4.6 35.1 1.0 CB B:GLN39 4.6 32.1 1.0 CG B:GLN39 4.7 34.5 1.0 ND1 B:HIS41 4.8 37.3 1.0 C B:THR38 4.9 31.0 1.0 N B:GLN39 4.9 30.5 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Aminoglycoside Antibiotic 6'-N-Acetyltransferase Aac(6')-Ih From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:70.3 occ:1.00 O B:HOH345 3.5 42.5 1.0 SD B:MET126 3.5 45.8 1.0 N B:VAL83 3.6 29.5 1.0 NE B:ARG88 3.6 43.0 1.0 CG2 B:VAL83 4.0 29.0 1.0 CB B:VAL83 4.1 31.3 1.0 CD B:ARG88 4.2 43.0 1.0 CA B:PHE82 4.2 27.6 1.0 CZ B:ARG88 4.2 44.4 1.0 C B:PHE82 4.3 28.4 1.0 NH2 B:ARG88 4.4 43.8 1.0 CA B:VAL83 4.4 31.4 1.0 O B:ILE81 4.4 26.0 1.0 O B:VAL83 4.4 33.2 1.0 CG B:MET126 4.6 29.8 1.0 N B:PHE82 4.7 26.6 1.0 C B:ILE81 4.7 26.1 1.0 CG2 B:ILE81 4.8 26.7 1.0 CG1 B:ILE81 4.9 29.1 1.0 C B:VAL83 4.9 33.0 1.0

P.J.Stogios, M.L.Kuhn, E.Evdokimova, M.Law, P.Courvalin, A.Savchenko. Structural and Biochemical Characterization of Acinetobacter Spp. Aminoglycoside Acetyltransferases Highlights Functional and Evolutionary Variation Among Antibiotic Resistance Enzymes. Acs Infect Dis. V. 3 132 2017.
ISSN: ESSN 2373-8227
PubMed: 27785912
DOI: 10.1021/ACSINFECDIS.6B00058