Chlorine in PDB 8k7q: Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex

All present enzymatic activity of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex:
3.1.1.3;

The structure of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex, PDB code: 8k7q was solved by J.Kitadokoro, S.Kamitani, K.Kitadokoro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.00 / 2.02
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.348, 131.348, 249.851, 90, 90, 90
R / Rfree (%)	21.8 / 23.9

The structure of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Magnesium	(Mg)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex (pdb code 8k7q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex, PDB code: 8k7q:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:103.7 occ:1.00 OH A:TYR70 3.3 57.3 1.0 CE A:MET158 4.0 55.7 1.0 O A:TRP104 4.2 61.0 1.0 CZ A:TYR70 4.2 53.1 1.0 CE1 A:TYR70 4.2 51.2 1.0 ND1 A:HIS155 4.4 62.8 1.0 CE A:LYS74 4.5 57.3 1.0 SD A:MET158 4.5 56.3 1.0 CB A:PRO149 4.6 57.9 1.0 CE1 A:HIS155 4.7 55.8 1.0 CG A:HIS155 4.8 51.5 1.0 NZ A:LYS74 4.9 56.9 1.0 CD A:LYS74 5.0 61.3 1.0 CA A:GLU105 5.0 61.9 1.0

Chlorine binding site 2 out of 4 in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl414 b:109.2 occ:1.00 O A:ILE202 3.4 48.8 1.0 CE A:LYS212 3.7 86.1 1.0 O A:MET195 3.7 46.2 1.0 CD A:LYS212 3.8 74.5 1.0 O A:SER200 3.9 50.1 1.0 NZ A:LYS212 4.0 86.8 1.0 C A:ILE202 4.0 56.6 1.0 OG A:SER200 4.2 50.2 1.0 O A:HOH587 4.3 47.8 1.0 CA A:ASP203 4.4 51.5 1.0 N A:ASP203 4.4 53.0 1.0 CB A:SER200 4.5 52.4 1.0 N A:ILE202 4.5 57.6 1.0 C A:SER200 4.5 46.8 1.0 CA A:GLY196 4.5 44.1 1.0 CB A:ASP203 4.6 42.4 1.0 C A:MET195 4.8 45.0 1.0 CA A:ILE202 4.8 55.9 1.0 CG2 A:THR207 4.9 40.8 1.0 C A:ASN201 4.9 64.5 1.0 C A:GLY196 5.0 51.0 1.0

Chlorine binding site 3 out of 4 in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl415 b:101.8 occ:1.00 NZ B:LYS212 3.1 65.7 1.0 O B:ILE202 3.2 51.6 1.0 O B:MET195 3.5 49.2 1.0 O B:SER200 3.7 54.5 1.0 C B:ILE202 3.8 60.9 1.0 CD B:LYS212 3.9 76.4 1.0 OG B:SER200 4.0 50.2 1.0 CE B:LYS212 4.0 85.0 1.0 O B:HOH547 4.1 49.2 1.0 N B:ILE202 4.3 62.1 1.0 CB B:SER200 4.3 52.0 1.0 CA B:ASP203 4.3 52.5 1.0 N B:ASP203 4.3 52.0 1.0 C B:SER200 4.3 51.3 1.0 CA B:GLY196 4.5 45.6 1.0 CB B:ASP203 4.6 49.7 1.0 C B:MET195 4.6 51.3 1.0 CA B:ILE202 4.6 58.3 1.0 C B:ASN201 4.7 70.0 1.0 CA B:SER200 4.9 48.5 1.0 C B:GLY196 4.9 52.7 1.0 N B:ASN201 5.0 56.7 1.0

Chlorine binding site 4 out of 4 in the Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Staphylococcus Aureus Lipase S116A Inactive Mutant-Psa Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl416 b:116.8 occ:1.00 OH B:TYR70 3.1 65.9 1.0 CE B:LYS74 4.0 68.7 1.0 O B:TRP104 4.1 75.7 1.0 CZ B:TYR70 4.1 70.9 1.0 CE1 B:TYR70 4.2 66.5 1.0 CE B:MET158 4.2 63.4 1.0 CB B:PRO149 4.3 63.7 1.0 NZ B:LYS74 4.5 68.2 1.0 CD B:LYS74 4.6 76.8 1.0 ND1 B:HIS155 4.7 80.9 1.0 CE1 B:HIS155 4.8 74.5 1.0 SD B:MET158 4.9 74.4 1.0 CG B:LYS74 4.9 66.7 1.0

J.Kitadokoro, S.Kamitani, Y.Okuno, T.Hikima, M.Yamamoto, T.Hirokawa, K.Kitadokoro. Crystal Structure of Staphylococcus Aureus Lipase Complex with Unsaturated Petroselinic Acid. Febs Open Bio 2024.
ISSN: ESSN 2211-5463
PubMed: 38757397
DOI: 10.1002/2211-5463.13808