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Chlorine in PDB 3zg0: Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization

Enzymatic activity of Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization

All present enzymatic activity of Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization:
3.4.16.4;

Protein crystallography data

The structure of Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization, PDB code: 3zg0 was solved by L.H.Otero, A.Rojas-Altuve, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.48 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.760, 102.670, 187.180, 90.00, 90.00, 90.00
R / Rfree (%) 18.23 / 26.78

Other elements in 3zg0:

The structure of Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization also contains other interesting chemical elements:

Cadmium (Cd) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization (pdb code 3zg0). 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 Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization, PDB code: 3zg0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3zg0

Go back to Chlorine Binding Sites List in 3zg0
Chlorine binding site 1 out of 4 in the Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization


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 Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1674

b:47.2
occ:1.00
 CD A:CD1670 2.3 59.2 1.0
OE2 A:GLU145 2.9 44.9 1.0
OE1 B:GLU145 3.3 45.2 1.0
OG1 A:THR300 3.4 72.9 1.0
CG2 A:VAL302 3.5 58.8 1.0
C20 B:1W81676 3.5 0.5 1.0
CG A:GLU145 3.6 60.0 1.0
CD A:GLU145 3.6 62.0 1.0
ND1 A:HIS143 3.7 62.2 1.0
CG1 A:ILE309 3.9 67.8 1.0
CB A:HIS143 4.0 56.5 1.0
CD1 A:ILE309 4.1 73.6 1.0
NH1 A:ARG298 4.2 91.3 1.0
CG A:HIS143 4.3 60.8 1.0
CD B:GLU145 4.4 62.1 1.0
CB A:THR300 4.5 70.9 1.0
N7 B:1W81676 4.7 0.8 1.0
OE1 A:GLU145 4.7 45.8 1.0
OE2 B:GLU145 4.7 32.5 1.0
CG2 A:THR300 4.8 71.3 1.0
CE1 A:HIS143 4.9 62.6 1.0
CB A:VAL302 4.9 59.2 1.0
C18 B:1W81676 5.0 0.9 1.0

Chlorine binding site 2 out of 4 in 3zg0

Go back to Chlorine Binding Sites List in 3zg0
Chlorine binding site 2 out of 4 in the Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization


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 Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1675

b:74.5
occ:1.00
 CD A:CD1672 2.4 72.7 1.0
NE2 A:HIS311 3.2 73.5 1.0
O A:GLY135 3.5 67.0 1.0
NE2 A:GLN140 3.6 56.3 1.0
CB A:ALA310 3.6 67.4 1.0
NE2 A:GLN137 3.7 84.2 1.0
CD A:GLN137 3.7 86.3 1.0
CD2 A:HIS311 3.9 73.1 1.0
OD1 B:ASP209 4.0 77.3 1.0
CG B:GLN207 4.0 91.7 1.0
CE1 A:HIS311 4.0 73.0 1.0
CG A:GLN137 4.0 68.4 1.0
O A:HOH2130 4.1 34.2 1.0
OE1 A:GLN137 4.2 77.9 1.0
OE1 A:GLN140 4.2 54.9 1.0
OG1 B:THR210 4.4 77.7 1.0
CD A:GLN140 4.4 61.4 1.0
CB B:GLN207 4.4 78.8 1.0
CA A:ALA310 4.7 66.1 1.0
C A:GLY135 4.8 66.7 1.0
OD2 B:ASP209 4.8 76.7 1.0
CG B:ASP209 4.8 76.8 1.0
CB A:GLN137 4.8 63.7 1.0
CG A:HIS311 4.9 70.7 1.0
ND1 A:HIS311 5.0 72.8 1.0

Chlorine binding site 3 out of 4 in 3zg0

Go back to Chlorine Binding Sites List in 3zg0
Chlorine binding site 3 out of 4 in the Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization


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 Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1674

b:69.5
occ:1.00
 CD B:CD1671 2.4 54.1 1.0
OG1 B:THR300 3.2 65.3 1.0
OE2 B:GLU145 3.3 32.5 1.0
C16 A:1W81676 3.4 0.7 1.0
C17 A:1W81676 3.4 0.5 1.0
ND1 B:HIS143 3.5 54.2 1.0
CG B:GLU145 3.6 56.5 1.0
CG2 B:VAL302 3.7 54.4 1.0
CB B:HIS143 3.8 47.9 1.0
C15 A:1W81676 3.8 0.4 1.0
CD B:GLU145 3.8 62.1 1.0
OE1 A:GLU145 3.9 45.8 1.0
N7 A:1W81676 3.9 0.3 1.0
CG B:HIS143 4.0 52.3 1.0
CG1 B:ILE309 4.2 59.9 1.0
C19 A:1W81676 4.2 0.2 1.0
C18 A:1W81676 4.2 0.7 1.0
CB B:THR300 4.4 57.4 1.0
C13 A:1W81676 4.5 0.4 1.0
CE1 B:HIS143 4.5 54.6 1.0
CG2 B:THR300 4.6 50.9 1.0
C20 A:1W81676 4.6 0.0 1.0
CD1 B:ILE309 4.8 62.4 1.0
CD A:GLU145 4.9 62.0 1.0
C14 A:1W81676 4.9 0.5 1.0
OE1 B:GLU145 5.0 45.2 1.0
CB B:GLU145 5.0 44.2 1.0

Chlorine binding site 4 out of 4 in 3zg0

Go back to Chlorine Binding Sites List in 3zg0
Chlorine binding site 4 out of 4 in the Crystal Structure of Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization


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 Ceftaroline Acyl-PBP2A From Mrsa with Non-Covalently Bound Ceftaroline and Muramic Acid at Allosteric Site Obtained By Cocrystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1675

b:58.5
occ:1.00
 CD B:CD1669 2.4 66.4 1.0
NE2 B:HIS311 3.0 57.2 1.0
O B:GLY135 3.4 56.9 1.0
O A:HOH2084 3.7 35.7 1.0
OE1 B:GLN137 3.7 76.7 1.0
CG A:GLN207 3.7 76.8 1.0
NE2 B:GLN140 3.8 56.2 1.0
CB B:ALA310 3.8 57.8 1.0
CD2 B:HIS311 3.8 56.0 1.0
CD B:GLN137 3.8 73.3 1.0
CE1 B:HIS311 3.9 57.2 1.0
OD1 A:ASP209 3.9 62.9 1.0
CB A:GLN207 4.1 69.7 1.0
NE2 B:GLN137 4.2 54.6 1.0
CG B:GLN137 4.3 66.3 1.0
OE1 B:GLN140 4.3 49.3 1.0
CD B:GLN140 4.5 60.5 1.0
O A:HOH2083 4.6 54.0 1.0
C B:GLY135 4.6 56.9 1.0
OG1 A:THR210 4.7 52.2 1.0
CB B:GLN137 4.7 62.2 1.0
CG A:ASP209 4.8 64.3 1.0
OD2 A:ASP209 4.8 65.5 1.0
CG B:HIS311 4.8 54.0 1.0
CD A:GLN207 4.9 84.5 1.0
ND1 B:HIS311 4.9 56.7 1.0
CA B:ALA310 4.9 57.1 1.0

Reference:

L.H.Otero, A.Rojas-Altuve, L.I.Llarrull, C.Carrasco-Lopez, M.Kumarasiri, E.Lastochkin, J.Fishovitz, M.Dawley, D.Hesek, M.Lee, J.W.Johnson, J.F.Fisher, M.Chang, S.Mobashery, J.A.Hermoso. How Allosteric Control of Staphylococcus Aureus Penicillin Binding Protein 2A Enables Methicillin Resistance and Physiological Function Proc.Natl.Acad.Sci.Usa V. 110 16808 2013.
ISSN: ISSN 0027-8424
PubMed: 24085846
DOI: 10.1073/PNAS.1300118110
Page generated: Sun Jul 21 08:01:42 2024

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