Chlorine in PDB 4pia: Crystal Structure of S. Aureus Autolysin E

The structure of Crystal Structure of S. Aureus Autolysin E, PDB code: 4pia was solved by M.Mihelic, M.Renko, A.Dobersek, L.Bedrac, D.Turk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.00 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.599, 69.927, 73.268, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.2

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Autolysin E (pdb code 4pia). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of S. Aureus Autolysin E, PDB code: 4pia:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:15.1 occ:1.00 N A:TYR256 3.2 9.6 1.0 O A:HOH582 3.2 28.7 1.0 O A:HOH571 3.3 33.3 1.0 N A:TYR257 3.3 9.6 1.0 O A:HOH578 3.3 32.0 1.0 CA A:THR255 3.8 13.1 1.0 CD2 A:TYR257 3.8 9.0 1.0 O A:GLN254 3.8 18.1 1.0 CB A:TYR257 3.9 10.5 1.0 O A:TYR257 4.0 13.2 1.0 C A:THR255 4.0 11.0 1.0 CA A:TYR256 4.1 9.5 1.0 CA A:TYR257 4.1 10.0 1.0 O A:HOH570 4.1 45.2 1.0 CD1 A:ILE77 4.1 27.6 1.0 C A:TYR256 4.1 9.9 1.0 CG2 A:THR255 4.3 15.9 1.0 CG A:TYR257 4.3 9.4 1.0 C A:TYR257 4.5 11.8 1.0 CB A:TYR256 4.5 9.6 1.0 CB A:THR255 4.6 15.8 1.0 C A:GLN254 4.7 14.5 1.0 N A:THR255 4.8 13.5 1.0 CE2 A:TYR257 4.8 9.2 1.0 OG1 A:THR255 4.8 18.9 1.0 CD2 A:TYR256 4.9 10.0 1.0 O A:HOH576 4.9 31.6 1.0

Chlorine binding site 2 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:25.0 occ:1.00 O A:HOH618 3.0 16.7 1.0 O A:HOH434 3.0 36.6 1.0 ND2 A:ASN215 3.2 8.5 1.0 ND2 A:ASN204 3.3 11.4 1.0 O A:HOH482 3.5 31.8 1.0 CB A:HIS222 4.0 10.2 1.0 OD1 A:ASN218 4.0 11.3 1.0 CB A:ASN218 4.1 7.1 1.0 CG A:ASN204 4.2 11.4 1.0 CG A:ASN215 4.2 8.0 1.0 OD1 A:ASN204 4.3 14.3 1.0 CG A:ASN218 4.4 7.8 1.0 OD1 A:ASN215 4.4 9.2 1.0 O A:HOH645 4.5 30.9 1.0 CG A:HIS222 4.6 12.7 1.0 OE1 A:GLN206 4.8 9.1 1.0 CD2 A:HIS222 4.9 10.9 1.0 CB A:GLN221 4.9 11.0 1.0 O A:GLN221 4.9 8.7 1.0

Chlorine binding site 3 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:18.5 occ:1.00 NZ A:LYS243 3.0 12.9 1.0 O A:HOH508 3.1 21.9 1.0 O A:HOH501 3.2 39.3 1.0 CE A:LYS243 3.6 11.8 1.0 CD A:LYS243 3.9 10.5 1.0 CG A:LYS243 5.0 9.2 1.0

Chlorine binding site 4 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:30.4 occ:1.00 N A:ALA165 3.1 17.4 1.0 O A:HOH594 3.2 40.2 1.0 N A:TYR177 3.3 17.7 1.0 O A:LYS175 3.6 37.7 1.0 CA A:GLY164 3.7 15.2 1.0 CB A:TYR177 3.8 17.6 1.0 C A:GLY164 3.9 16.5 1.0 CA A:SER176 3.9 23.6 1.0 C A:SER176 4.0 19.1 1.0 CA A:ALA165 4.1 17.5 1.0 CB A:ALA165 4.1 17.9 1.0 CA A:TYR177 4.1 15.8 1.0 C A:LYS175 4.2 34.7 1.0 O A:ALA165 4.2 17.7 1.0 N A:SER176 4.4 27.0 1.0 O A:HOH638 4.6 46.9 1.0 C A:ALA165 4.6 15.1 1.0 O A:HOH619 4.7 16.4 1.0 CG A:TYR177 5.0 18.6 1.0

Chlorine binding site 5 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:39.3 occ:1.00 O A:HOH568 4.8 45.9 1.0

Chlorine binding site 6 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:25.8 occ:1.00 O A:HOH585 2.7 40.7 1.0 O A:HOH590 2.8 31.8 1.0 N A:LYS248 3.1 12.9 1.0 O A:HOH531 3.2 27.6 1.0 CG A:PRO94 3.6 12.1 1.0 CB A:LYS248 3.6 19.1 1.0 CA A:ILE247 3.9 11.6 1.0 CD A:PRO94 4.0 11.4 1.0 CA A:LYS248 4.0 14.3 1.0 C A:ILE247 4.0 11.2 1.0 CG2 A:ILE247 4.0 12.1 1.0 O A:GLY246 4.4 14.6 1.0 O A:LYS248 4.5 13.3 1.0 CB A:ILE247 4.5 11.2 1.0 CD1 A:ILE247 4.6 13.4 1.0 C A:LYS248 4.8 12.8 1.0

Chlorine binding site 7 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:13.4 occ:1.00 OG A:SER98 3.0 11.7 0.5 N A:SER98 3.4 9.6 1.0 OG A:SER98 3.4 14.5 0.5 CG A:GLU97 3.5 17.0 1.0 CB A:SER98 3.6 10.6 0.5 CB A:SER96 3.6 9.4 1.0 CB A:SER98 3.7 11.7 0.5 OE1 A:GLU97 3.7 23.8 1.0 OG A:SER96 3.7 9.8 1.0 N A:GLU97 3.8 8.5 1.0 CD A:GLU97 4.0 21.4 1.0 CA A:SER98 4.1 9.8 0.5 CA A:SER98 4.1 10.3 0.5 C A:GLU97 4.3 10.1 1.0 CA A:GLU97 4.4 10.0 1.0 C A:SER96 4.4 8.8 1.0 CB A:GLU97 4.5 13.0 1.0 CA A:SER96 4.5 9.0 1.0 O A:HOH456 4.9 18.5 1.0

Chlorine binding site 8 out of 9 in the Crystal Structure of S. Aureus Autolysin E


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 S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:13.7 occ:1.00 O A:HOH543 3.1 18.1 1.0 O A:HOH552 3.2 12.1 1.0 NE1 A:TRP214 3.2 8.3 1.0 NZ A:LYS85 3.2 17.2 0.7 NZ A:LYS85 3.3 10.7 0.3 O A:HOH554 3.4 23.3 1.0 O A:ALA74 3.6 14.9 1.0 CD A:LYS85 3.7 10.7 0.3 CD A:LYS85 3.7 16.2 0.7 CE A:LYS85 3.9 18.1 0.7 CD1 A:TRP214 3.9 8.2 1.0 CB A:ALA231 3.9 8.2 1.0 CE A:LYS85 4.0 11.0 0.3 CD1 A:TYR210 4.0 7.3 1.0 OD2 A:ASP232 4.0 19.3 1.0 CE2 A:TRP214 4.3 8.0 1.0 CE1 A:TYR210 4.4 7.9 1.0 O A:ILE228 4.6 10.4 1.0 C A:ALA74 4.7 13.3 1.0 OD1 A:ASP232 4.8 19.6 1.0 CG A:ASP232 4.8 15.1 1.0 O A:HOH647 4.8 39.3 1.0 CZ2 A:TRP214 4.9 8.9 1.0

Chlorine binding site 9 out of 9 in the Crystal Structure of S. Aureus Autolysin E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of S. Aureus Autolysin E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:17.5 occ:1.00 O A:HOH491 3.0 26.6 1.0 O A:ASN112 3.1 10.6 1.0 O A:HOH492 3.1 32.1 1.0 ND2 A:ASN101 3.2 11.0 1.0 N A:LYS115 3.2 7.7 1.0 CB A:LYS115 3.5 9.1 0.4 N A:GLY114 3.5 7.0 1.0 CG A:LYS115 3.5 12.5 0.6 C A:ASN112 3.6 8.7 1.0 CB A:LYS115 3.8 10.5 0.6 OD1 A:ASN101 3.8 9.6 1.0 CG A:ASN101 3.9 9.0 1.0 CD A:LYS115 3.9 15.4 0.6 C A:ARG113 3.9 7.0 1.0 CA A:LYS115 4.0 8.1 0.4 N A:ARG113 4.0 7.6 1.0 CA A:LYS115 4.0 8.6 0.6 CA A:ARG113 4.1 7.6 1.0 C A:GLY114 4.2 7.6 1.0 CA A:GLY114 4.2 7.2 1.0 CE A:LYS115 4.3 17.8 0.6 CA A:ASN112 4.3 9.6 1.0 OE2 A:GLU97 4.3 25.5 1.0 O A:ARG113 4.8 7.2 1.0 CG A:LYS115 4.8 9.6 0.4 CB A:ASN112 4.9 10.8 1.0

M.Mihelic, K.Vlahovicek-Kahlina, M.Renko, S.Mesnage, A.Dobersek, A.Taler-Vercic, A.Jakas, D.Turk. The Mechanism Behind the Selection of Two Different Cleavage Sites in Nag-Nam Polymers Iucrj V. 4 185 2017.
ISSN: ESSN 2052-2525
DOI: 10.1107/S2052252517000367