Chlorine in PDB 1s4i: Crystal Structure of A Sod-Like Protein From Bacillus Subtilis

All present enzymatic activity of Crystal Structure of A Sod-Like Protein From Bacillus Subtilis:
1.15.1.1;

The structure of Crystal Structure of A Sod-Like Protein From Bacillus Subtilis, PDB code: 1s4i was solved by L.Banci, I.Bertini, V.Calderone, F.Cramaro, R.Del Conte, A.Fantoni, S.Mangani, A.Quattrone, M.S.Viezzoli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.01 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	38.225, 61.108, 64.915, 84.35, 76.02, 90.42
R / Rfree (%)	22.1 / 25.8

The structure of Crystal Structure of A Sod-Like Protein From Bacillus Subtilis also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Sod-Like Protein From Bacillus Subtilis (pdb code 1s4i). 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 A Sod-Like Protein From Bacillus Subtilis, PDB code: 1s4i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Sod-Like Protein From Bacillus Subtilis


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 A Sod-Like Protein From Bacillus Subtilis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:28.8 occ:1.00 ZN B:ZN401 2.1 33.1 1.0 O B:HOH830 2.8 43.5 1.0 OD2 B:ASP124 3.2 32.0 1.0 ND1 B:HIS86 3.3 34.5 1.0 ND1 B:HIS112 3.3 30.1 1.0 CG B:HIS86 3.5 29.4 1.0 O B:HOH861 3.5 38.1 1.0 O B:PRO176 3.6 34.3 1.0 ND1 B:HIS121 3.6 30.4 1.0 CE1 B:HIS112 3.7 32.4 1.0 CB B:HIS86 3.8 26.6 1.0 CB B:PRO104 3.8 39.3 1.0 CE1 B:HIS86 3.9 37.5 1.0 CG B:PRO104 4.0 40.7 1.0 CA B:SER177 4.0 38.7 1.0 OH B:TYR88 4.1 28.0 1.0 CD2 B:HIS86 4.1 31.5 1.0 CE1 B:HIS121 4.1 33.6 1.0 CB B:SER177 4.3 40.0 1.0 NE2 B:HIS86 4.3 33.7 1.0 CG B:ASP124 4.4 31.1 1.0 CZ B:TYR88 4.5 25.9 1.0 C B:PRO176 4.5 38.5 1.0 CG B:HIS112 4.6 34.6 1.0 CE1 B:TYR88 4.7 31.3 1.0 CG B:HIS121 4.8 35.2 1.0 N B:SER177 4.8 37.5 1.0 CA B:PRO104 4.8 39.3 1.0 NE2 B:HIS112 4.9 28.2 1.0 OD1 B:ASP124 4.9 33.4 1.0 C B:SER177 4.9 37.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Sod-Like Protein From Bacillus Subtilis


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 A Sod-Like Protein From Bacillus Subtilis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:34.3 occ:1.00 ZN A:ZN501 2.1 36.5 1.0 OD2 A:ASP124 3.2 31.9 1.0 ND1 A:HIS121 3.3 15.0 1.0 ND1 A:HIS112 3.4 30.9 1.0 ND1 A:HIS86 3.5 39.8 1.0 CG A:HIS86 3.5 34.6 1.0 O A:HOH824 3.6 42.9 1.0 CB A:SER177 3.7 43.0 1.0 O A:PRO176 3.7 41.9 1.0 CB A:PRO104 3.7 41.6 1.0 CD2 A:HIS86 3.8 34.6 1.0 CE1 A:HIS86 3.8 38.4 1.0 CE1 A:HIS112 3.8 33.8 1.0 CB A:HIS86 3.9 32.9 1.0 CE1 A:HIS121 3.9 15.0 1.0 NE2 A:HIS86 4.0 40.5 1.0 CA A:SER177 4.0 40.8 1.0 OH A:TYR88 4.2 37.8 1.0 CG A:PRO104 4.2 42.9 1.0 CG A:HIS121 4.4 15.0 1.0 CG A:ASP124 4.5 36.2 1.0 CZ A:TYR88 4.5 38.0 1.0 CG A:HIS112 4.6 36.6 1.0 CE1 A:TYR88 4.7 40.5 1.0 C A:PRO176 4.7 41.9 1.0 CA A:PRO104 4.8 40.0 1.0 N A:SER177 4.9 41.6 1.0 CB A:HIS121 4.9 15.0 1.0 C A:SER177 5.0 40.0 1.0 OG A:SER177 5.0 46.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Sod-Like Protein From Bacillus Subtilis


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 A Sod-Like Protein From Bacillus Subtilis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:30.3 occ:1.00 ZN C:ZN601 2.2 33.5 1.0 OG C:SER177 3.2 44.7 1.0 OD2 C:ASP124 3.3 31.3 1.0 O C:HOH618 3.3 38.3 1.0 ND1 C:HIS112 3.4 27.4 1.0 ND1 C:HIS86 3.4 36.9 1.0 ND1 C:HIS121 3.4 34.3 1.0 CG C:HIS86 3.5 31.4 1.0 CG C:PRO104 3.7 39.5 1.0 O C:PRO176 3.7 43.7 1.0 CB C:SER177 3.8 42.7 1.0 CB C:PRO104 3.9 39.9 1.0 CE1 C:HIS112 3.9 27.7 1.0 CE1 C:HIS86 3.9 36.8 1.0 CB C:HIS86 3.9 32.1 1.0 CD2 C:HIS86 4.0 33.4 1.0 CE1 C:HIS121 4.0 37.5 1.0 OH C:TYR88 4.1 39.9 1.0 CA C:SER177 4.1 40.1 1.0 NE2 C:HIS86 4.2 35.0 1.0 CZ C:TYR88 4.4 40.3 1.0 CG C:ASP124 4.4 34.0 1.0 CE1 C:TYR88 4.5 37.0 1.0 CG C:HIS112 4.5 33.0 1.0 CG C:HIS121 4.6 35.4 1.0 C C:PRO176 4.7 43.0 1.0 CA C:PRO104 4.7 38.2 1.0 OD1 C:ASP124 4.8 36.7 1.0 N C:SER177 4.9 41.6 1.0 CB C:HIS121 4.9 33.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Sod-Like Protein From Bacillus Subtilis


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 A Sod-Like Protein From Bacillus Subtilis within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl702 b:38.4 occ:1.00 ZN D:ZN701 2.2 38.2 1.0 OD2 D:ASP124 3.2 38.9 1.0 ND1 D:HIS112 3.3 33.6 1.0 O D:HOH784 3.5 47.1 1.0 ND1 D:HIS121 3.5 40.9 1.0 O D:PRO176 3.6 46.1 1.0 ND1 D:HIS86 3.7 39.6 1.0 CE1 D:HIS112 3.7 30.4 1.0 CG D:HIS86 3.7 38.0 1.0 CB D:PRO104 3.7 42.8 1.0 CE1 D:HIS121 4.0 41.6 1.0 CA D:SER177 4.0 43.2 1.0 CE1 D:HIS86 4.0 36.8 1.0 CB D:HIS86 4.1 34.7 1.0 CD2 D:HIS86 4.1 38.3 1.0 CB D:SER177 4.1 44.4 1.0 OH D:TYR88 4.2 39.7 1.0 CG D:PRO104 4.2 44.1 1.0 NE2 D:HIS86 4.3 38.3 1.0 CG D:HIS112 4.4 37.7 1.0 CG D:ASP124 4.4 39.8 1.0 CZ D:TYR88 4.6 39.9 1.0 C D:PRO176 4.6 44.5 1.0 CG D:HIS121 4.6 40.8 1.0 CE1 D:TYR88 4.8 35.9 1.0 N D:SER177 4.8 45.2 1.0 NE2 D:HIS112 4.9 35.9 1.0 C D:SER177 4.9 42.1 1.0 CA D:PRO104 4.9 42.6 1.0 CB D:HIS112 5.0 40.7 1.0 OD1 D:ASP124 5.0 42.6 1.0

L.Banci, I.Bertini, V.Calderone, F.Cramaro, R.Del Conte, A.Fantoni, S.Mangani, A.Quattrone, M.S.Viezzoli. A Prokaryotic Superoxide Dismutase Paralog Lacking Two Cu Ligands: From Largely Unstructured in Solution to Ordered in the Crystal. Proc.Natl.Acad.Sci.Usa V. 102 7541 2005.
ISSN: ISSN 0027-8424
PubMed: 15897454
DOI: 10.1073/PNAS.0502450102