Chlorine in PDB 8oig: Crystal Structure of Staphopain C From Staphylococcus Aureus

Protein crystallography data

The structure of Crystal Structure of Staphopain C From Staphylococcus Aureus, PDB code: 8oig was solved by A.G.Mcewen, M.Magoch, V.Napolitano, G.Dubin, B.Wladyka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.57 / 1.58
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 103.136, 103.136, 51.204, 90, 90, 120
R / Rfree (%) 8.8 / 11.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Staphopain C From Staphylococcus Aureus (pdb code 8oig). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Staphopain C From Staphylococcus Aureus, PDB code: 8oig:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8oig

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Chlorine binding site 1 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


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 Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:26.9
occ:1.00
 N B:ASN53 3.2 19.2 1.0
C B:HIS51 3.4 15.7 1.0
N B:PRO52 3.5 15.9 1.0
CA B:HIS51 3.5 15.0 1.0
N B:LEU54 3.6 17.9 1.0
CD B:PRO52 3.6 16.1 1.0
CA B:ASN53 3.8 18.8 1.0
CB B:ASN53 3.9 20.6 1.0
C B:ASN53 3.9 18.4 1.0
O B:HIS51 4.0 15.9 1.0
CG B:PRO52 4.0 17.2 1.0
O A:HOH408 4.1 20.8 1.0
CG B:LEU54 4.1 18.8 1.0
CB B:HIS51 4.2 15.0 1.0
C B:PRO52 4.2 18.2 1.0
CA B:PRO52 4.4 17.2 1.0
O A:HOH317 4.6 28.5 1.0
CD2 B:LEU54 4.6 20.7 1.0
O B:LEU50 4.6 16.6 1.0
CA B:LEU54 4.6 18.1 1.0
CB B:LEU54 4.7 18.1 1.0
N B:HIS51 4.7 14.8 1.0
O B:ASN53 4.8 18.4 1.0
CB B:PRO52 4.8 17.1 1.0
CG B:ASN53 4.9 22.2 1.0
CG B:HIS51 4.9 15.1 1.0
CD2 B:HIS51 5.0 15.3 1.0

Chlorine binding site 2 out of 6 in 8oig

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Chlorine binding site 2 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


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 Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:32.8
occ:1.00
 N B:ILE13 3.1 13.2 1.0
CA B:LYS12 3.8 15.6 1.0
CB B:ILE13 3.9 12.1 1.0
C B:LYS12 4.0 14.3 1.0
CG1 B:ILE13 4.0 11.3 1.0
CA B:ILE13 4.1 12.8 1.0
CG B:LYS12 4.2 22.8 1.0
CD1 B:ILE13 4.2 11.2 1.0
CZ B:PHE146 4.3 20.3 1.0
O B:ILE13 4.4 16.5 1.0
CB B:LYS12 4.5 18.2 1.0
O B:PHE11 4.7 16.4 1.0
C B:ILE13 4.7 14.0 1.0
CE2 B:PHE146 4.7 22.0 1.0
CD B:LYS12 4.8 27.2 1.0
N B:LYS12 4.9 14.5 1.0
O B:HOH313 4.9 28.8 1.0

Chlorine binding site 3 out of 6 in 8oig

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Chlorine binding site 3 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


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 Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:33.2
occ:1.00
 N C:TYR82 2.9 13.6 1.0
CB C:TYR82 3.6 16.3 1.0
CA C:GLN81 3.7 14.8 1.0
CA C:TYR82 3.7 14.4 1.0
C C:GLN81 3.8 12.7 1.0
O C:TYR82 3.8 17.0 1.0
CE C:MET70 4.0 20.5 1.0
OE1 C:GLN81 4.2 25.0 1.0
CB C:GLN81 4.2 16.8 1.0
C C:TYR82 4.3 14.2 1.0
CD C:GLN81 4.5 23.3 1.0
O C:THR80 4.8 16.2 1.0
SD C:MET70 4.8 21.6 1.0
NE2 C:GLN81 4.9 25.6 1.0
N C:GLN81 4.9 13.6 1.0
O C:GLN81 4.9 12.4 1.0
O C:HOH419 5.0 24.8 1.0
CG C:TYR82 5.0 18.0 1.0

Chlorine binding site 4 out of 6 in 8oig

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Chlorine binding site 4 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


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 Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:31.3
occ:1.00
 N C:THR148 2.9 10.5 1.0
O C:HOH356 3.3 18.3 1.0
CA C:MET147 3.5 10.2 1.0
O C:THR148 3.7 12.8 1.0
C C:MET147 3.7 10.3 1.0
O C:HOH379 3.8 21.6 1.0
CA C:THR148 3.8 11.5 1.0
CB C:MET147 4.0 9.3 1.0
CB C:THR148 4.0 14.0 1.0
C C:THR148 4.2 10.7 1.0
OG1 C:THR148 4.3 15.3 1.0
CG C:MET147 4.5 10.3 1.0
O C:HOH382 4.5 16.8 1.0
O C:PHE146 4.5 13.6 1.0
N C:MET147 4.8 10.0 1.0
O C:MET147 4.9 12.1 1.0
C1 C:GOL205 4.9 28.9 1.0

Chlorine binding site 5 out of 6 in 8oig

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Chlorine binding site 5 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:34.0
occ:1.00
 N C:PHE146 2.8 11.5 1.0
O C:HOH462 3.0 25.9 1.0
CA C:GLY145 3.4 13.2 1.0
O C:HOH468 3.5 28.6 1.0
CB C:PHE146 3.6 11.1 1.0
C C:GLY145 3.6 12.1 1.0
CA C:PHE146 3.7 11.0 1.0
CG C:PHE146 3.8 12.3 1.0
CD2 C:PHE146 4.0 13.4 1.0
O C:PHE146 4.0 13.6 1.0
C C:PHE146 4.4 11.3 1.0
CD1 C:PHE146 4.5 11.9 1.0
CE2 C:PHE146 4.8 14.0 1.0
O C:GLY145 4.8 11.3 1.0
N C:GLY145 4.8 13.6 1.0

Chlorine binding site 6 out of 6 in 8oig

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Chlorine binding site 6 out of 6 in the Crystal Structure of Staphopain C From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Staphopain C From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:24.1
occ:1.00
 N C:ASN53 3.1 14.3 1.0
C C:HIS51 3.5 13.4 1.0
CA C:HIS51 3.5 12.9 1.0
N C:PRO52 3.6 14.1 1.0
CB C:ASN53 3.6 15.9 1.0
CD C:PRO52 3.6 14.8 1.0
N C:LEU54 3.7 13.8 1.0
CA C:ASN53 3.7 15.2 1.0
CG C:LEU54 3.9 13.1 1.0
O C:HIS51 4.0 13.2 1.0
C C:ASN53 4.0 14.4 1.0
CD2 C:LEU54 4.1 14.6 1.0
CB C:HIS51 4.2 12.1 1.0
CG C:PRO52 4.2 15.8 1.0
CG C:ASN53 4.2 17.7 1.0
C C:PRO52 4.2 15.0 1.0
CA C:PRO52 4.4 15.1 1.0
ND2 C:ASN53 4.4 19.4 1.0
O C:LEU50 4.6 14.1 1.0
N C:HIS51 4.7 12.4 1.0
CB C:LEU54 4.7 12.8 1.0
CA C:LEU54 4.7 13.4 1.0
CG C:HIS51 4.8 12.3 1.0
CE2 A:TYR4 4.8 13.2 1.0
CD1 C:LEU54 4.8 13.2 1.0
CB C:PRO52 4.9 16.2 1.0
CD2 C:HIS51 4.9 13.7 1.0

Reference:

M.Magoch, A.G.Mcewen, V.Napolitano, B.Wladyka, G.Dubin. Crystal Structure of Staphopain C From Staphylococcus Aureus. Molecules V. 28 2023.
ISSN: ESSN 1420-3049
PubMed: 37298883
DOI: 10.3390/MOLECULES28114407
Page generated: Tue Jul 30 11:07:03 2024

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