Chlorine in PDB 4pi7: Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag

The structure of Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag, PDB code: 4pi7 was solved by M.Mihelic, M.Renko, A.Jakas, D.Turk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.310, 69.782, 73.580, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 18.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag (pdb code 4pi7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag, PDB code: 4pi7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:24.4 occ:1.00 NZ A:LYS243 3.1 17.3 1.0 CE A:LYS243 3.6 16.6 1.0 CD A:LYS243 3.9 15.8 1.0 O A:HOH633 4.4 39.7 1.0 CG A:LYS243 5.0 13.5 1.0

Chlorine binding site 2 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:20.3 occ:1.00 OG A:SER98 3.0 19.9 0.7 O A:HOH404 3.0 0.4 1.0 O A:HOH499 3.1 34.3 1.0 N A:SER98 3.3 13.9 1.0 OG A:SER98 3.4 15.1 0.3 CG A:GLU97 3.4 23.4 1.0 OE2 A:GLU97 3.4 31.9 1.0 CB A:SER96 3.6 13.8 1.0 CB A:SER98 3.6 15.8 0.7 CB A:SER98 3.6 14.2 0.3 CD A:GLU97 3.8 30.2 1.0 OG A:SER96 3.8 14.7 1.0 N A:GLU97 3.8 13.2 1.0 CA A:SER98 4.0 14.8 0.7 CA A:SER98 4.1 14.0 0.3 C A:GLU97 4.3 14.2 1.0 CA A:GLU97 4.3 14.6 1.0 CB A:GLU97 4.4 18.0 1.0 C A:SER96 4.4 12.3 1.0 CA A:SER96 4.5 13.3 1.0 OE1 A:GLU97 4.9 36.2 1.0 O A:HOH459 4.9 25.8 1.0

Chlorine binding site 3 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:23.4 occ:1.00 O A:HOH563 3.1 33.8 1.0 N A:TYR256 3.1 16.1 1.0 N A:TYR257 3.2 15.3 1.0 O A:HOH556 3.3 40.3 1.0 O A:HOH561 3.5 41.8 1.0 O A:GLN254 3.8 22.5 1.0 CA A:THR255 3.8 19.8 1.0 CD2 A:TYR257 3.8 14.8 1.0 CB A:TYR257 3.9 14.8 1.0 O A:TYR257 3.9 18.4 1.0 C A:THR255 4.0 17.1 1.0 CA A:TYR257 4.0 14.3 1.0 CA A:TYR256 4.0 15.1 1.0 C A:TYR256 4.1 15.8 1.0 CD1 A:ILE77 4.2 32.1 1.0 CG A:TYR257 4.3 14.4 1.0 CG2 A:THR255 4.3 23.3 1.0 C A:TYR257 4.4 17.4 1.0 CB A:TYR256 4.5 14.5 1.0 O A:HOH560 4.6 42.7 1.0 CB A:THR255 4.6 23.3 1.0 C A:GLN254 4.7 19.6 1.0 N A:THR255 4.8 19.1 1.0 CE2 A:TYR257 4.9 13.8 1.0 CD2 A:TYR256 4.9 15.4 1.0 OG1 A:THR255 4.9 26.2 1.0

Chlorine binding site 4 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:17.6 occ:1.00 O A:HOH539 3.1 16.0 1.0 O A:HOH532 3.1 22.5 1.0 NE1 A:TRP214 3.2 12.9 1.0 NZ A:LYS85 3.3 22.5 1.0 O A:HOH541 3.4 27.4 1.0 O A:ALA74 3.6 18.7 1.0 CD A:LYS85 3.8 22.6 1.0 CE A:LYS85 3.9 23.2 1.0 CB A:ALA231 3.9 11.9 1.0 CD1 A:TRP214 3.9 12.4 1.0 CD1 A:TYR210 4.0 11.6 1.0 OD2 A:ASP232 4.1 21.1 1.0 CE2 A:TRP214 4.3 12.1 1.0 CE1 A:TYR210 4.3 12.2 1.0 O A:ILE228 4.6 13.1 1.0 C A:ALA74 4.7 18.4 1.0 CG A:ASP232 4.8 18.3 1.0 OD1 A:ASP232 4.8 22.1 1.0 CZ2 A:TRP214 4.8 13.6 1.0

Chlorine binding site 5 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:27.0 occ:1.00 O A:HOH446 3.0 34.7 1.0 O A:HOH594 3.1 17.6 1.0 ND2 A:ASN215 3.2 12.0 1.0 ND2 A:ASN204 3.3 16.8 1.0 O A:HOH473 3.3 33.2 1.0 O A:HOH623 3.5 40.4 1.0 CB A:HIS222 4.0 12.6 1.0 ND2 A:ASN218 4.1 13.3 1.0 CB A:ASN218 4.2 11.6 1.0 CG A:ASN204 4.2 17.4 1.0 OD1 A:ASN204 4.3 18.6 1.0 CG A:ASN215 4.3 11.5 1.0 CG A:ASN218 4.5 12.7 1.0 OD1 A:ASN215 4.5 13.1 1.0 O A:HOH498 4.6 54.5 1.0 CG A:HIS222 4.6 13.3 1.0 O A:HOH619 4.8 38.4 1.0 CB A:GLN221 4.8 15.7 1.0 OE1 A:GLN206 4.9 12.1 1.0 ND1 A:HIS222 4.9 13.2 1.0 O A:GLN221 4.9 11.6 1.0

Chlorine binding site 6 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:52.4 occ:1.00 N A:GLY52 3.1 17.6 1.0 O A:HOH480 3.4 49.6 1.0 O A:HOH540 3.4 37.3 1.0 CA A:GLY52 3.9 19.1 1.0 CA A:LYS51 3.9 17.3 1.0 O A:HOH576 4.0 23.8 1.0 C A:LYS51 4.0 18.0 1.0 CG A:LYS51 4.1 20.9 1.0 CB A:LYS51 4.6 17.7 1.0 NZ A:LYS51 4.7 28.9 1.0 O A:GLY50 4.7 15.2 1.0 C A:GLY52 4.9 20.4 1.0

Chlorine binding site 7 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:34.2 occ:1.00 O A:HOH572 3.1 44.5 1.0 N A:ALA165 3.1 20.2 1.0 N A:TYR177 3.3 22.9 1.0 CA A:GLY164 3.7 18.5 1.0 CB A:TYR177 3.8 22.0 1.0 O A:LYS175 3.8 41.8 1.0 C A:GLY164 3.9 19.7 1.0 CB A:ALA165 3.9 21.3 1.0 CA A:SER176 4.0 30.0 1.0 CA A:TYR177 4.0 21.6 1.0 C A:SER176 4.0 25.8 1.0 CA A:ALA165 4.1 21.1 1.0 O A:ALA165 4.3 22.4 1.0 C A:LYS175 4.4 41.2 1.0 N A:SER176 4.5 33.9 1.0 O A:HOH595 4.7 20.9 1.0 C A:ALA165 4.7 19.6 1.0 CG A:TYR177 4.9 23.2 1.0

Chlorine binding site 8 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:49.6 occ:1.00 N A:GLU145 3.2 24.2 1.0 O A:HOH550 3.3 28.2 1.0 CB A:GLU145 3.8 33.2 1.0 CA A:SER144 3.8 19.9 1.0 C A:SER144 4.0 21.1 1.0 CB A:SER144 4.0 18.6 1.0 CG A:GLU145 4.0 40.5 1.0 CA A:GLU145 4.1 27.0 1.0 N A:LEU146 5.0 21.1 1.0

Chlorine binding site 9 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


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 in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:35.7 occ:1.00 O A:HOH568 2.8 34.6 1.0 O A:HOH520 3.1 36.2 1.0 N A:LYS248 3.2 20.9 1.0 CG A:PRO94 3.6 16.2 1.0 CB A:LYS248 3.7 29.4 1.0 CA A:ILE247 3.9 17.0 1.0 CD A:PRO94 3.9 15.8 1.0 CG2 A:ILE247 3.9 16.4 1.0 CA A:LYS248 4.0 23.1 1.0 C A:ILE247 4.1 18.9 1.0 O A:LYS248 4.5 21.5 1.0 O A:GLY246 4.5 22.2 1.0 CB A:ILE247 4.5 17.1 1.0 CD1 A:ILE247 4.7 18.1 1.0 C A:LYS248 4.8 21.4 1.0

Chlorine binding site 10 out of 11 in the Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of S. Aureus Autolysin E in Complex with Disaccharide Nam-Nag within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl312 b:22.3 occ:1.00 OE2 A:GLU138 2.3 37.5 1.0 NE2 A:HIS134 3.1 11.3 1.0 NE1 A:TRP230 3.2 10.4 1.0 O A:HOH590 3.2 21.0 1.0 O A:HOH591 3.3 28.0 1.0 CD A:GLU138 3.5 30.2 1.0 O A:PHE161 3.5 14.1 1.0 CE1 A:TYR224 3.7 11.9 1.0 CD1 A:TRP230 3.8 10.4 1.0 CD2 A:HIS134 3.8 10.7 1.0 C A:PHE161 4.0 13.4 1.0 O A:HOH621 4.0 34.2 1.0 CD1 A:TYR224 4.1 12.3 1.0 CG A:GLU138 4.2 23.5 1.0 CA A:GLY162 4.2 13.8 1.0 CE1 A:HIS134 4.2 11.1 1.0 O1 A:SO4314 4.3 30.9 0.7 CE2 A:TRP230 4.3 10.4 1.0 N A:GLY162 4.4 13.2 1.0 CB A:GLU138 4.4 18.3 1.0 OE1 A:GLU138 4.4 41.2 1.0 CZ2 A:TRP230 4.8 10.0 1.0 CZ A:TYR224 4.9 12.4 1.0 O A:GLY162 4.9 15.6 1.0 CA A:PHE161 4.9 11.9 1.0 O A:HOH616 4.9 41.7 1.0 C A:GLY162 4.9 14.7 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