Chlorine in PDB 5cx7: Crystal Structure of Pduoc:Heme Complex

The structure of Crystal Structure of Pduoc:Heme Complex, PDB code: 5cx7 was solved by S.Geremia, N.Hickey, D.Ortiz De Orue Lucana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.07 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.300, 130.120, 120.750, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 18.6

The structure of Crystal Structure of Pduoc:Heme Complex also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Iron	(Fe)	8 atoms
Sodium	(Na)	18 atoms

The binding sites of Chlorine atom in the Crystal Structure of Pduoc:Heme Complex (pdb code 5cx7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Pduoc:Heme Complex, PDB code: 5cx7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Pduoc:Heme Complex


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 Pduoc:Heme Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:54.5 occ:1.00 NA A:NA206 2.7 54.8 1.0 NA G:NA205 2.7 46.5 1.0 NA E:NA203 2.8 48.0 1.0 NA A:NA205 2.8 45.1 1.0 O C:HOH360 3.2 32.5 1.0 OE2 C:GLU94 3.8 29.7 1.0 OE2 E:GLU94 3.9 32.7 1.0 OE2 A:GLU94 4.1 30.4 1.0 OE2 G:GLU94 4.2 28.4 1.0 OH E:TYR91 4.5 20.7 1.0 OH G:TYR91 4.6 24.8 1.0 OH A:TYR91 4.7 18.4 1.0 OG E:SER95 4.7 19.7 1.0 OH C:TYR91 4.7 18.7 1.0 OG C:SER95 4.8 22.3 1.0 OG G:SER95 4.8 22.0 1.0 OG A:SER95 4.9 19.6 1.0 CD C:GLU94 5.0 24.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Pduoc:Heme Complex


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 Pduoc:Heme Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl204 b:46.7 occ:1.00 NA B:NA202 2.4 46.7 1.0 NA D:NA203 2.7 41.6 1.0 NA H:NA203 2.8 49.8 1.0 O F:HOH357 2.9 40.4 1.0 O B:HOH332 2.9 39.6 1.0 NA F:NA202 3.0 45.5 1.0 O F:HOH350 3.0 47.3 1.0 O F:HOH351 3.1 38.7 1.0 OE2 D:GLU94 3.8 39.7 1.0 OE2 B:GLU94 3.9 35.6 1.0 OE2 F:GLU94 4.1 37.3 1.0 OE2 H:GLU94 4.2 34.4 1.0 OH H:TYR91 4.5 25.4 1.0 OH B:TYR91 4.6 23.0 1.0 OG B:SER95 4.6 19.2 1.0 OH D:TYR91 4.6 23.3 1.0 OG D:SER95 4.7 20.6 1.0 OG H:SER95 4.8 23.2 1.0 OH F:TYR91 4.8 25.1 1.0 OG F:SER95 4.9 17.0 1.0 CD D:GLU94 5.0 29.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Pduoc:Heme Complex


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 Pduoc:Heme Complex within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl207 b:40.6 occ:1.00 NA I:NA206 2.6 51.4 1.0 NA I:NA208 2.7 46.0 1.0 NA M:NA204 2.8 47.3 1.0 O K:HOH345 2.9 32.6 1.0 NA M:NA203 3.0 40.3 1.0 OE2 K:GLU94 3.9 30.8 1.0 OE2 O:GLU94 4.0 26.5 1.0 OE2 M:GLU94 4.0 34.5 1.0 OE2 I:GLU94 4.0 34.8 1.0 OH M:TYR91 4.5 22.2 1.0 OH I:TYR91 4.5 29.9 1.0 OH O:TYR91 4.6 23.4 1.0 OH K:TYR91 4.6 19.8 1.0 OG K:SER95 4.8 22.9 1.0 OG O:SER95 4.8 28.0 1.0 OG M:SER95 4.8 24.0 1.0 OG I:SER95 4.9 23.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Pduoc:Heme Complex


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 Pduoc:Heme Complex within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl203 b:48.3 occ:1.00 NA L:NA201 2.6 44.1 1.0 NA N:NA202 2.6 54.1 1.0 NA J:NA204 2.7 45.9 1.0 NA J:NA202 2.8 47.8 1.0 O L:HOH307 2.8 49.1 1.0 O N:HOH346 2.8 45.1 1.0 O P:HOH311 2.9 55.8 1.0 O N:HOH345 3.1 39.7 1.0 OE2 L:GLU94 3.9 33.8 1.0 OE2 J:GLU94 4.0 38.5 1.0 OE2 N:GLU94 4.0 37.3 1.0 OE2 P:GLU94 4.1 33.8 1.0 OH J:TYR91 4.5 22.1 1.0 OH P:TYR91 4.6 28.3 1.0 OH L:TYR91 4.7 27.1 1.0 OG L:SER95 4.7 23.3 1.0 OG J:SER95 4.7 22.9 1.0 OH N:TYR91 4.8 25.3 1.0 OG P:SER95 4.8 24.2 1.0 OG N:SER95 4.9 21.7 1.0

D.Ortiz De Orue Lucana, N.Hickey, M.Hensel, J.P.Klare, S.Geremia, T.Tiufiakova, A.E.Torda. The Crystal Structure of the C-Terminal Domain of the Salmonella Enterica Pduo Protein: An Old Fold with A New Heme-Binding Mode. Front Microbiol V. 7 1010 2016.
ISSN: ESSN 1664-302X
PubMed: 27446048
DOI: 10.3389/FMICB.2016.01010