Chlorine in PDB 3mux: The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A

The structure of The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A, PDB code: 3mux was solved by A.J.Stein, C.Hatzos-Skintges, S.Clancy, A.Joachimiak, Midwest Center Forstructural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.669, 68.431, 131.081, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.9

The structure of The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A (pdb code 3mux). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A, PDB code: 3mux:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A


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 A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl252 b:23.1 occ:1.00 O A:HOH495 2.9 44.8 1.0 O A:HOH287 3.1 37.0 1.0 N A:LYS167 3.2 18.9 1.0 C A:GLY193 3.3 15.1 1.0 CA A:GLY193 3.3 13.9 1.0 CA A:LYS167 3.5 20.3 1.0 N A:GLY194 3.6 15.2 1.0 CB A:PRO165 3.7 16.0 1.0 O A:GLY193 3.7 15.9 1.0 CG A:LYS167 3.8 22.8 1.0 N A:MSE166 4.0 15.6 1.0 C A:PRO165 4.2 15.3 1.0 CA A:PRO165 4.2 14.9 1.0 CB A:LYS167 4.3 21.1 1.0 C A:MSE166 4.4 18.1 1.0 CA A:GLY194 4.4 16.4 1.0 C A:LYS167 4.7 20.6 1.0 N A:GLY193 4.8 13.2 1.0 CA A:MSE166 4.8 17.4 1.0 O A:PRO165 4.8 15.6 1.0 CE1 A:PHE164 4.8 17.5 1.0 N A:GLY168 4.8 20.2 1.0 O A:HOH358 4.9 38.4 1.0 CG A:PRO165 4.9 16.3 1.0 O A:HOH381 5.0 38.4 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A


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 A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl252 b:17.9 occ:1.00 O B:HOH326 2.8 32.8 1.0 O B:HOH271 3.1 35.7 1.0 N B:LEU70 3.2 11.6 1.0 N B:GLY71 3.4 15.6 1.0 CB B:LEU70 3.6 12.4 1.0 NZ B:LYS162 3.6 18.4 1.0 N B:GLY73 3.6 18.7 1.0 CB B:ASN94 3.7 8.2 1.0 CA B:LEU70 3.8 12.8 1.0 CG B:ASN94 3.9 8.9 1.0 N B:ALA72 4.0 19.8 1.0 CG B:LEU70 4.1 11.6 1.0 C B:LEU70 4.1 14.9 1.0 CA B:GLY69 4.1 11.6 1.0 C B:GLY69 4.1 11.1 1.0 O B:HOH384 4.2 23.0 1.0 CD1 B:LEU70 4.2 14.5 1.0 CA B:GLY73 4.2 18.1 1.0 ND2 B:ASN94 4.2 12.1 1.0 OD1 B:ASN94 4.3 11.3 1.0 CA B:GLY71 4.3 18.3 1.0 C B:GLY71 4.4 18.8 1.0 OH B:TYR220 4.6 18.2 1.0 C B:ALA72 4.6 19.5 1.0 CA B:ALA72 4.6 20.3 1.0 CE B:LYS162 5.0 15.8 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A


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 A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl253 b:21.5 occ:1.00 O B:HOH343 2.9 34.9 1.0 O B:HOH408 3.1 34.0 1.0 N B:LYS167 3.2 15.2 1.0 C B:GLY193 3.3 13.1 1.0 CA B:GLY193 3.4 12.0 1.0 CA B:LYS167 3.5 16.5 1.0 N B:GLY194 3.6 13.4 1.0 CB B:PRO165 3.6 14.6 1.0 O B:GLY193 3.7 13.3 1.0 CG B:LYS167 3.7 21.1 1.0 N B:MSE166 4.1 13.8 1.0 CA B:PRO165 4.1 13.8 1.0 C B:PRO165 4.2 14.2 1.0 CB B:LYS167 4.2 17.6 1.0 CA B:GLY194 4.3 14.4 1.0 C B:MSE166 4.4 14.7 1.0 CE1 B:PHE164 4.8 17.1 1.0 O B:HOH294 4.8 32.1 1.0 N B:GLY193 4.8 11.5 1.0 CA B:MSE166 4.8 14.6 1.0 O B:PRO165 4.8 15.6 1.0 C B:LYS167 4.8 16.8 1.0 CG B:PRO165 4.9 14.2 1.0 N B:GLY168 5.0 16.1 1.0

A.J.Stein, C.Hatzos-Skintges, S.Clancy, A.Joachimiak. The Crystal Structure of A Putative 4-Hydroxy-2-Oxoglutarate Aldolase From Bacillus Anthracis to 1.45A To Be Published.