Chlorine in PDB 5iqh: Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium

The structure of Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium, PDB code: 5iqh was solved by S.J.Caldwell, A.M.Berghuis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.99 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	90.220, 99.710, 93.280, 90.00, 105.26, 90.00
R / Rfree (%)	15.9 / 19.9

The structure of Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium also contains other interesting chemical elements:

Magnesium

(Mg)

9 atoms

The binding sites of Chlorine atom in the Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium (pdb code 5iqh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium, PDB code: 5iqh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:73.2 occ:1.00 NE2 A:GLN462 3.2 70.2 1.0 O A:HOH1107 3.3 60.6 1.0 NH1 A:ARG469 3.5 47.9 1.0 CG2 A:ILE465 3.8 49.5 1.0 CA A:GLU466 3.9 52.8 1.0 N A:GLU466 3.9 49.0 1.0 CD A:ARG469 4.0 43.2 1.0 CB A:GLU466 4.0 59.3 1.0 CG A:GLU466 4.2 68.1 1.0 CB A:ILE465 4.4 48.7 1.0 C A:ILE465 4.4 46.1 1.0 CD A:GLN462 4.4 72.1 1.0 CZ A:ARG469 4.4 45.3 1.0 O A:HOH1049 4.6 56.8 1.0 NE A:ARG469 4.7 43.0 1.0 CG A:GLN462 4.7 73.2 1.0 O A:GLN462 4.7 63.2 1.0 O A:ILE465 4.8 44.3 1.0

Chlorine binding site 2 out of 3 in the Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:73.7 occ:1.00 O B:HOH1107 3.1 59.0 1.0 NE2 B:GLN462 3.2 67.5 1.0 NH1 B:ARG469 3.2 41.7 1.0 CG B:GLU466 3.5 69.3 1.0 CG2 B:ILE465 3.6 47.7 1.0 CD B:ARG469 3.9 41.1 1.0 N B:GLU466 4.1 50.6 1.0 CA B:GLU466 4.2 55.7 1.0 CZ B:ARG469 4.2 41.7 1.0 O B:HOH1215 4.3 61.4 1.0 CB B:ILE465 4.4 44.1 1.0 CD B:GLN462 4.4 66.6 1.0 CB B:GLU466 4.4 63.0 1.0 NE B:ARG469 4.5 41.3 1.0 C B:ILE465 4.5 48.5 1.0 CD B:GLU466 4.6 81.8 1.0 O B:HOH1075 4.7 51.6 1.0 O B:ILE465 4.9 48.5 1.0 CG B:GLN462 4.9 66.4 1.0

Chlorine binding site 3 out of 3 in the Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aminoglycoside Phosphotransferase (2'')-Ia (Ctd of Aac(6')- Ie/Aph(2'')-Ia) S214A Mutant in Complex with Gmppnp and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl802 b:68.5 occ:1.00 NE2 C:GLN462 3.3 57.2 1.0 NH1 C:ARG469 3.4 36.4 1.0 CG2 C:ILE465 3.8 35.8 1.0 CA C:GLU466 3.9 38.8 1.0 N C:GLU466 3.9 35.5 1.0 CD C:ARG469 3.9 31.5 1.0 CB C:GLU466 4.1 47.2 1.0 CG C:GLU466 4.2 57.2 1.0 C C:ILE465 4.4 34.5 1.0 CB C:ILE465 4.4 38.0 1.0 CZ C:ARG469 4.4 34.7 1.0 CD C:GLN462 4.5 57.4 1.0 NE C:ARG469 4.6 31.1 1.0 O C:ILE465 4.7 32.3 1.0 O C:HOH1049 4.7 62.4 1.0 O C:GLN462 4.8 42.6 1.0 CG C:GLN462 4.8 55.5 1.0

S.J.Caldwell, Y.Huang, A.M.Berghuis. Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase Aph(2)-Ia. Structure V. 24 935 2016.
ISSN: ISSN 0969-2126
PubMed: 27161980
DOI: 10.1016/J.STR.2016.04.002