Chlorine in PDB 3lbe: The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa

The structure of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa, PDB code: 3lbe was solved by X.-D.Su, Q.M.Hou, X.X.Fan, J.Nan, X.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.29 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.536, 68.536, 118.817, 90.00, 90.00, 90.00
R / Rfree (%)	12.9 / 18.8

The binding sites of Chlorine atom in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa (pdb code 3lbe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa, PDB code: 3lbe:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl131 b:58.6 occ:1.00 N A:GLN108 3.1 42.8 1.0 O A:HOH136 3.3 59.3 1.0 N A:THR84 3.3 37.4 1.0 CB A:GLN108 3.4 20.0 1.0 CB A:ASN107 3.5 43.2 1.0 OD1 A:ASP83 3.6 47.5 1.0 CA A:ASP83 3.7 37.7 1.0 O A:THR84 3.7 40.2 1.0 CB A:ASP83 3.8 39.4 1.0 CG A:ASP83 3.8 42.1 1.0 CA A:GLN108 3.8 47.4 1.0 C A:ASP83 4.0 39.0 1.0 C A:ASN107 4.1 43.2 1.0 CA A:ASN107 4.2 40.4 1.0 CG A:ASN107 4.2 45.9 1.0 CA A:THR84 4.3 38.3 1.0 C A:THR84 4.4 37.3 1.0 OE1 A:GLN108 4.5 20.0 1.0 N A:LEU109 4.6 50.9 1.0 CG A:GLN108 4.6 20.0 1.0 CB A:THR84 4.6 40.6 1.0 OD2 A:ASP83 4.7 43.6 1.0 ND2 A:ASN107 4.7 44.5 1.0 C A:GLN108 4.7 49.0 1.0 OD1 A:ASN107 4.8 44.1 1.0 CD A:GLN108 4.9 20.0 1.0 N A:ASP83 4.9 36.1 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl131 b:48.0 occ:1.00 N B:TYR38 3.1 27.5 1.0 N A:ARG10 3.2 29.2 1.0 O A:HOH162 3.3 37.0 1.0 CB B:ASN37 3.4 25.7 1.0 O A:HOH239 3.6 41.7 1.0 CB B:TYR38 3.7 32.2 1.0 CA A:ILE9 3.8 33.4 1.0 CA B:TYR38 3.9 31.5 1.0 CA B:ASN37 4.0 25.2 1.0 CD2 B:TYR38 4.0 32.2 1.0 CB A:ARG10 4.0 26.8 1.0 C B:ASN37 4.0 27.4 1.0 CG B:TYR38 4.0 32.1 1.0 C A:ILE9 4.0 31.8 1.0 CB A:ILE9 4.0 33.2 1.0 CA A:ARG10 4.2 30.1 1.0 CG B:ASN37 4.3 26.2 1.0 CG2 A:ILE9 4.4 35.0 1.0 N B:TYR39 4.6 26.5 1.0 C B:TYR38 4.7 30.9 1.0 O A:ARG10 4.7 31.5 1.0 O B:HOH139 4.8 41.5 1.0 OD1 B:ASN37 4.9 28.0 1.0 CE2 B:TYR38 4.9 30.3 1.0 ND2 B:ASN37 4.9 29.3 1.0 O A:GLU8 4.9 38.7 1.0 C A:ARG10 5.0 29.6 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl132 b:78.1 occ:1.00 O B:GLU112 2.9 26.9 1.0 O B:HOH225 3.1 55.3 1.0 ND1 D:HIS93 3.6 25.5 1.0 N B:GLU112 3.8 24.6 1.0 C B:GLU112 3.9 23.5 1.0 CE B:LYS77 4.0 40.4 1.0 CB B:LEU76 4.1 21.0 1.0 CB B:GLU112 4.1 30.5 0.5 CA B:GLU112 4.1 23.9 0.5 CA B:GLU112 4.1 22.6 0.5 CB B:GLU112 4.2 27.8 0.5 O D:HOH141 4.3 37.4 1.0 O D:VAL92 4.3 25.6 1.0 CB B:LYS77 4.4 24.2 1.0 CE1 D:HIS93 4.5 26.5 1.0 CG D:HIS93 4.6 23.4 1.0 CD1 B:LEU76 4.6 22.2 1.0 NZ B:LYS77 4.7 43.9 1.0 CB D:HIS93 4.7 20.5 1.0 C B:GLN111 4.7 23.8 1.0 O B:LEU76 4.7 23.0 1.0 C B:LEU76 4.8 20.6 1.0 CG B:GLU112 4.8 33.7 0.5 CA D:HIS93 4.9 20.8 1.0 CB B:GLN111 4.9 26.6 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl131 b:75.1 occ:1.00 O D:GLU112 2.8 26.3 1.0 O D:HOH197 3.2 51.3 1.0 ND1 B:HIS93 3.7 26.7 1.0 C D:GLU112 3.8 24.8 1.0 N D:GLU112 3.8 24.1 1.0 CE D:LYS77 4.0 38.4 1.0 CB D:LEU76 4.0 20.5 1.0 CA D:GLU112 4.1 24.9 1.0 CB D:GLU112 4.1 35.0 1.0 CB D:LYS77 4.4 22.5 1.0 O B:VAL92 4.4 25.6 1.0 O B:HOH178 4.4 37.4 1.0 CE1 B:HIS93 4.5 27.9 1.0 NZ D:LYS77 4.6 40.5 1.0 CD1 D:LEU76 4.6 22.4 1.0 CG B:HIS93 4.6 23.5 1.0 O D:LEU76 4.7 22.3 1.0 C D:LEU76 4.7 19.9 1.0 C D:GLN111 4.7 24.3 1.0 CB B:HIS93 4.7 20.8 1.0 O B:HOH305 4.9 70.6 1.0 CB D:GLN111 4.9 25.2 1.0 CA B:HIS93 4.9 22.9 1.0 CG D:LEU76 5.0 19.9 1.0 CD D:LYS77 5.0 33.9 1.0 N D:LYS77 5.0 19.3 1.0

X.-D.Su, Q.M.Hou, X.X.Fan, J.Nan, X.Liu. The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa To Be Published.