Chlorine in PDB 6mb8: Apo Structure of Aac-Iiib

The structure of Apo Structure of Aac-Iiib, PDB code: 6mb8 was solved by M.J.Cuneo, P.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.99 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	137.256, 163.897, 95.126, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 19.2

The binding sites of Chlorine atom in the Apo Structure of Aac-Iiib (pdb code 6mb8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Apo Structure of Aac-Iiib, PDB code: 6mb8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Apo Structure of Aac-Iiib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Structure of Aac-Iiib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:52.8 occ:1.00 O B:HOH671 2.1 32.7 1.0 O B:HOH699 2.7 41.7 1.0 NH2 B:ARG102 3.0 21.2 1.0 CG A:PRO45 3.4 27.4 1.0 CD A:PRO45 3.6 24.6 1.0 NH1 B:ARG102 3.8 24.0 1.0 CZ B:ARG102 3.8 21.4 1.0 CG1 A:VAL35 3.9 26.3 1.0 O B:HOH702 4.1 54.2 1.0 O B:HOH742 4.1 50.4 1.0 CG2 A:VAL106 4.4 19.3 0.8 O A:HOH792 4.5 32.7 1.0 O A:HOH622 4.5 29.3 1.0 CB A:VAL35 4.5 23.6 1.0 O A:HOH785 4.6 47.0 1.0 N A:PRO45 4.7 23.1 1.0 CB A:PRO45 4.8 23.2 1.0 NH2 B:ARG71 4.9 23.4 1.0

Chlorine binding site 2 out of 2 in the Apo Structure of Aac-Iiib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Apo Structure of Aac-Iiib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:55.5 occ:1.00 O B:HOH682 2.0 28.4 1.0 O B:HOH575 2.4 42.5 1.0 O B:HOH645 2.6 27.4 1.0 O B:HOH627 2.8 27.9 1.0 ND2 B:ASN104 3.6 41.0 1.0 CB B:ASN104 3.7 27.4 1.0 ND1 B:HIS32 3.7 19.7 1.0 CD2 B:TYR65 3.8 18.9 1.0 O B:HOH585 4.0 27.9 1.0 CG B:ASN104 4.0 33.9 1.0 O B:HOH531 4.0 19.5 1.0 CB B:TYR65 4.2 17.9 1.0 CE1 B:HIS32 4.2 19.9 1.0 O B:HOH526 4.3 30.9 1.0 O B:HOH605 4.3 24.4 1.0 O B:TYR65 4.4 19.4 1.0 CG B:TYR65 4.5 17.2 1.0 O B:HOH662 4.5 24.1 1.0 OG1 B:THR174 4.6 23.4 1.0 O B:HOH711 4.6 43.2 1.0 CE2 B:TYR65 4.7 20.9 1.0 O B:THR172 4.7 22.9 1.0 CG B:HIS32 4.9 18.6 1.0

P.Kumar, B.Selvaraj, E.H.Serpersu, M.J.Cuneo. Encoding of Promiscuity in An Aminoglycoside Acetyltransferase. J. Med. Chem. V. 61 10218 2018.
ISSN: ISSN 1520-4804
PubMed: 30347146
DOI: 10.1021/ACS.JMEDCHEM.8B01393