Chlorine in PDB 3k1s: Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis

The structure of Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis, PDB code: 3k1s was solved by S.M.Anderson, Z.Wawrzak, O.Onopriyenko, K.Kwon, W.F.Anderson, A.Savchenko, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.75 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.887, 92.887, 260.639, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.6

The structure of Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Sodium	(Na)	14 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis (pdb code 3k1s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis, PDB code: 3k1s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis


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 the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl109 b:82.6 occ:1.00 ND1 B:HIS53 2.3 46.0 1.0 CG B:HIS53 2.7 41.9 1.0 CB B:HIS53 3.0 32.3 1.0 CE1 B:HIS53 3.2 51.8 1.0 OG1 B:THR57 3.5 32.4 1.0 CD2 B:HIS53 3.7 51.8 1.0 O I:HOH548 3.7 54.8 1.0 NE2 B:HIS53 3.9 56.2 1.0 CA B:HIS53 4.0 31.1 1.0 O B:HOH333 4.0 38.4 1.0 O I:HOH381 4.1 48.8 1.0 O B:HIS53 4.1 33.0 1.0 OE1 B:GLN56 4.3 42.4 1.0 C B:HIS53 4.3 31.9 1.0 O B:HOH419 4.7 39.8 1.0 O I:HOH496 4.8 62.4 1.0 O B:HOH507 4.9 46.9 1.0 OG I:SER21 4.9 39.4 1.0 CB B:THR57 4.9 29.0 1.0 O B:HOH129 5.0 43.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis


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 the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl108 b:72.7 occ:1.00 NZ C:LYS44 2.3 45.8 1.0 CE C:LYS44 3.3 43.3 1.0 CD C:LYS44 3.6 37.5 1.0 O G:HOH179 3.9 29.6 1.0 OE1 G:GLU58 3.9 29.2 1.0 O G:HOH467 3.9 44.1 1.0 CG G:GLU58 4.0 30.1 1.0 NE2 G:HIS54 4.1 36.5 1.0 CD G:GLU58 4.1 35.6 1.0 CB G:GLU58 4.2 28.2 1.0 CE1 G:HIS54 4.3 33.8 1.0 OE2 C:GLU40 4.3 63.3 1.0 O C:HOH607 4.4 26.4 1.0 O G:HIS54 4.9 36.7 1.0 OE2 G:GLU58 4.9 35.7 1.0 CD2 G:HIS54 4.9 34.4 1.0 O G:HOH253 5.0 48.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis


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 the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl109 b:53.4 occ:1.00 ND2 H:ASN84 2.5 36.6 1.0 O H:HIS81 2.9 26.7 1.0 CD H:ARG20 3.3 28.0 0.5 ND1 H:HIS81 3.5 42.5 1.0 CG H:ASN84 3.5 41.7 1.0 N H:ALA85 3.6 25.1 1.0 C H:HIS81 3.6 25.4 1.0 CA H:HIS81 3.6 26.2 1.0 CD H:ARG20 3.7 21.0 0.5 CB H:ASN84 3.7 32.1 1.0 CB H:HIS81 3.8 27.2 1.0 CB H:ALA85 3.9 24.4 1.0 NE H:ARG20 3.9 34.8 0.5 CG H:ARG20 4.0 27.3 0.5 O H:HOH335 4.0 38.6 1.0 CA H:ALA85 4.0 25.8 1.0 CB H:ARG20 4.0 22.5 0.5 CB H:ARG20 4.0 23.5 0.5 CG H:HIS81 4.1 33.6 1.0 O H:SER16 4.2 22.8 1.0 CG H:ARG20 4.2 23.3 0.5 C H:ASN84 4.3 30.0 1.0 O H:HOH128 4.4 48.3 1.0 CE1 H:HIS81 4.5 41.6 1.0 C H:SER16 4.6 23.8 1.0 CA H:ASN84 4.6 31.5 1.0 OD1 H:ASN84 4.7 49.3 1.0 CZ H:ARG20 4.7 35.2 0.5 CB H:SER16 4.7 24.0 1.0 N H:LEU82 4.8 23.3 1.0 NE H:ARG20 4.8 21.5 0.5 N H:GLY17 4.9 20.5 1.0 O H:HOH318 5.0 46.2 1.0 CA H:GLY17 5.0 20.5 1.0 NH1 H:ARG20 5.0 37.5 0.5

S.M.Anderson, Z.Wawrzak, O.Onopriyenko, K.Kwon, W.F.Anderson, A.Savchenko, Center For Structural Genomics Of Infectiousdiseases (Csgid). Crystal Structure of the Pts Cellobiose Specific Enzyme Iia From Bacillus Anthracis To Be Published.