Chlorine in PDB 4hmq: Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome

The structure of Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome, PDB code: 4hmq was solved by W.Cheng, Q.Li, Y.-L.Jiang, Y.Chen, C.-Z.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.86 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.102, 84.272, 93.776, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 24.8

The structure of Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome also contains other interesting chemical elements:

Cadmium	(Cd)	24 atoms
Iron	(Fe)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome (pdb code 4hmq). 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 Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome, PDB code: 4hmq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome


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 Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:18.2 occ:1.00 CD A:CD402 2.6 9.8 1.0 O A:HOH501 3.3 8.1 1.0 CA A:HIS197 3.4 12.5 1.0 N A:GLU199 3.4 13.0 1.0 CB A:HIS197 3.4 12.6 1.0 C A:HIS197 3.5 12.4 1.0 CB A:GLU199 3.6 13.3 1.0 N A:PRO198 3.8 12.4 1.0 O A:HOH623 3.8 5.5 1.0 ND1 A:HIS197 3.9 13.0 1.0 CA A:GLU199 3.9 13.1 1.0 O A:HIS197 3.9 12.1 1.0 N A:ILE200 4.0 12.6 1.0 CD A:PRO198 4.0 12.3 1.0 CG A:HIS197 4.1 12.6 1.0 CG A:GLU199 4.3 15.0 1.0 C A:GLU199 4.4 12.9 1.0 CG1 A:ILE200 4.4 12.3 1.0 C A:PRO198 4.5 12.8 1.0 CG A:PRO198 4.6 12.4 1.0 CA A:PRO198 4.7 12.7 1.0 N A:HIS197 4.8 12.7 1.0 CD A:GLU199 4.8 16.9 1.0 O A:LYS196 4.9 13.0 1.0 CD1 A:ILE200 4.9 12.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome


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 Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl415 b:13.9 occ:1.00 CD B:CD402 2.5 14.7 1.0 O B:HOH516 3.2 14.1 1.0 O B:HOH530 3.2 28.1 1.0 O B:HOH679 3.4 22.2 1.0 OD2 B:ASP140 3.5 10.4 1.0 CG B:LEU116 3.7 16.2 1.0 C11 B:FCE401 3.7 26.4 1.0 O B:HOH501 3.8 7.1 1.0 CD1 B:LEU116 3.9 15.4 1.0 CA B:ILE136 4.2 8.9 1.0 CD2 B:LEU116 4.2 16.4 1.0 CG2 B:ILE136 4.2 8.4 1.0 C2 B:FCE401 4.3 25.9 1.0 N B:ILE136 4.3 8.7 1.0 O B:GLY135 4.3 7.9 1.0 C B:GLY135 4.3 8.3 1.0 CG B:ASP140 4.4 11.2 1.0 O2 B:FCE401 4.7 26.4 1.0 OD1 B:ASP140 4.8 11.3 1.0 CB B:ILE136 4.8 8.9 1.0 N9 B:FCE401 4.9 24.9 1.0 N2 B:FCE401 4.9 26.2 1.0 CB B:LEU116 4.9 15.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome


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 Streptococcus Pneumoniae TIGR4 Piaa in Complex with Ferrichrome within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl416 b:13.8 occ:1.00 CD B:CD414 2.6 9.5 1.0 O B:HOH591 3.5 8.0 1.0 CD B:ARG57 3.7 10.8 1.0 O B:HOH592 3.8 8.3 1.0 CG B:ARG57 4.1 11.4 1.0 OD2 B:ASP127 4.3 7.9 1.0 CB B:GLU56 4.9 14.7 1.0 NE B:ARG57 5.0 9.6 1.0

W.Cheng, Q.Li, Y.-L.Jiang, C.-Z.Zhou, Y.Chen. Structures of Streptococcus Pneumoniae Piaa and Its Complex with Ferrichrome Reveal Insights Into the Substrate Binding and Release of High Affinity Iron Transporters Plos One V. 8 71451 2013.
ISSN: ESSN 1932-6203
PubMed: 23951167
DOI: 10.1371/JOURNAL.PONE.0071451