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Chlorine in PDB 2i80: Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies

Enzymatic activity of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies

All present enzymatic activity of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies:
6.3.2.4;

Protein crystallography data

The structure of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies, PDB code: 2i80 was solved by S.Liu, J.S.Chang, J.T.Herberg, M.-M.Horng, P.K.Tomich, A.H.Lin, K.R.Marotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.06 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.730, 66.082, 78.789, 90.00, 96.57, 90.00
R / Rfree (%) 18.8 / 25.1

Other elements in 2i80:

The structure of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies also contains other interesting chemical elements:

Fluorine (F) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies (pdb code 2i80). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies, PDB code: 2i80:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2i80

Go back to Chlorine Binding Sites List in 2i80
Chlorine binding site 1 out of 3 in the Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:49.2
occ:0.50
 CL17 A:G1L400 0.0 49.2 0.5
C14 A:G1L400 1.6 29.0 0.5
C16 A:G1L400 1.8 44.4 0.5
O18 A:G1L400 1.8 28.0 0.5
C13 A:G1L400 2.1 29.0 0.5
C12 A:G1L400 2.2 28.4 0.5
C16 A:G1L400 2.7 31.3 0.5
O18 A:G1L400 2.7 37.9 0.5
C13 A:G1L400 2.8 40.5 0.5
C12 A:G1L400 3.0 39.7 0.5
CD2 A:HIS96 3.1 51.0 1.0
NE2 A:HIS96 3.3 49.5 1.0
C15 A:G1L400 3.4 42.4 0.5
N11 A:G1L400 3.5 28.9 0.5
C15 A:G1L400 3.5 28.8 0.5
N A:HIS96 3.5 48.9 1.0
C A:LEU95 3.5 46.4 1.0
CG A:HIS96 3.6 50.7 1.0
CA A:LEU95 3.6 44.2 1.0
CE1 A:HIS96 3.8 50.4 1.0
CB A:MET310 3.9 39.1 1.0
N A:LEU95 4.0 43.2 1.0
ND1 A:HIS96 4.0 47.7 1.0
O A:LEU95 4.1 45.9 1.0
N11 A:G1L400 4.1 38.8 0.5
C14 A:G1L400 4.1 41.3 0.5
CL17 A:G1L400 4.2 36.4 0.5
O A:MET310 4.3 39.0 1.0
CA A:HIS96 4.4 52.2 1.0
C6 A:G1L400 4.4 27.1 0.5
CB A:HIS96 4.5 51.6 1.0
C1 A:G1L400 4.5 26.8 0.5
C A:LEU94 4.5 41.7 1.0
CG A:MET310 4.7 46.1 1.0
SD A:MET310 4.7 58.4 1.0
O A:LEU94 4.8 42.5 1.0
C1 A:G1L400 4.9 39.4 0.5
C6 A:G1L400 4.9 38.7 0.5
CG A:GLU16 5.0 60.8 1.0

Chlorine binding site 2 out of 3 in 2i80

Go back to Chlorine Binding Sites List in 2i80
Chlorine binding site 2 out of 3 in the Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:36.4
occ:0.50
 CL17 A:G1L400 0.0 36.4 0.5
C15 A:G1L400 1.3 42.4 0.5
C16 A:G1L400 1.8 31.3 0.5
C13 A:G1L400 2.4 40.5 0.5
C12 A:G1L400 2.7 39.7 0.5
C13 A:G1L400 2.8 29.0 0.5
O18 A:G1L400 2.9 37.9 0.5
C14 A:G1L400 3.1 41.3 0.5
C12 A:G1L400 3.2 28.4 0.5
C15 A:G1L400 3.2 28.8 0.5
OG1 A:THR23 3.3 44.1 1.0
CB A:THR23 3.4 44.5 1.0
N11 A:G1L400 3.4 28.9 0.5
CG2 A:THR23 3.5 43.8 1.0
C16 A:G1L400 3.6 44.4 0.5
CA A:SER20 3.6 42.3 1.0
O A:LEU94 3.6 42.5 1.0
N11 A:G1L400 3.7 38.8 0.5
O18 A:G1L400 3.8 28.0 0.5
C A:LEU94 4.0 41.7 1.0
CB A:LEU94 4.1 40.0 1.0
C14 A:G1L400 4.1 29.0 0.5
CB A:SER20 4.2 41.7 1.0
N A:SER20 4.2 43.1 1.0
O A:VAL19 4.2 43.3 1.0
OG A:SER20 4.2 42.4 1.0
O A:HOH420 4.2 34.6 1.0
CL17 A:G1L400 4.2 49.2 0.5
CA A:LEU94 4.4 40.7 1.0
O A:SER20 4.4 41.1 1.0
C A:VAL19 4.4 44.2 1.0
C6 A:G1L400 4.4 27.1 0.5
CG1 A:VAL19 4.5 44.6 1.0
C A:SER20 4.5 42.1 1.0
C6 A:G1L400 4.7 38.7 0.5
N A:LEU95 4.7 43.2 1.0
CA A:THR23 4.9 44.2 1.0
C1 A:G1L400 4.9 39.4 0.5
CG A:LEU94 5.0 39.1 1.0

Chlorine binding site 3 out of 3 in 2i80

Go back to Chlorine Binding Sites List in 2i80
Chlorine binding site 3 out of 3 in the Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl400

b:53.0
occ:1.00
 CL17 B:G1L400 0.0 53.0 1.0
C16 B:G1L400 1.8 47.5 1.0
O18 B:G1L400 2.3 47.7 1.0
C12 B:G1L400 2.7 45.9 1.0
C13 B:G1L400 2.7 46.1 1.0
C15 B:G1L400 3.4 45.7 1.0
OE2 B:GLU16 3.4 63.0 1.0
C B:LEU95 3.4 44.5 1.0
N B:HIS96 3.5 46.5 1.0
CA B:LEU95 3.6 43.9 1.0
N11 B:G1L400 3.7 44.8 1.0
N B:LEU95 3.7 43.4 1.0
CE1 B:HIS96 3.8 48.1 1.0
CB B:MET310 3.8 39.7 1.0
ND1 B:HIS96 3.9 48.8 1.0
NE2 B:HIS96 3.9 46.6 1.0
O B:LEU95 3.9 40.6 1.0
CG B:HIS96 4.0 48.0 1.0
OE1 B:GLU16 4.0 60.5 1.0
CD2 B:HIS96 4.0 46.6 1.0
C14 B:G1L400 4.0 44.5 1.0
CD B:GLU16 4.1 60.5 1.0
C B:LEU94 4.2 43.1 1.0
SD B:MET310 4.3 53.6 1.0
C1 B:G1L400 4.3 45.7 1.0
O B:MET310 4.4 38.7 1.0
C6 B:G1L400 4.4 43.4 1.0
CA B:HIS96 4.5 48.4 1.0
O B:LEU94 4.5 43.0 1.0
O B:HOH417 4.6 49.4 1.0
CG B:MET310 4.6 45.2 1.0
CB B:HIS96 4.7 48.8 1.0

Reference:

S.Liu, J.S.Chang, J.T.Herberg, M.M.Horng, P.K.Tomich, A.H.Lin, K.R.Marotti. Allosteric Inhibition of Staphylococcus Aureus D-Alanine:D-Alanine Ligase Revealed By Crystallographic Studies. Proc.Natl.Acad.Sci.Usa V. 103 15178 2006.
ISSN: ISSN 0027-8424
PubMed: 17015835
DOI: 10.1073/PNAS.0604905103
Page generated: Sat Dec 12 09:08:18 2020

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