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

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

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 Soaking:
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 Soaking, PDB code: 3zfz 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) 68.76 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.520, 101.480, 187.010, 90.00, 90.00, 90.00
R / Rfree (%) 19.37 / 24.9

Other elements in 3zfz:

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

Chlorine binding site 1 out of 4 in 3zfz

Go back to Chlorine Binding Sites List in 3zfz
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 Soaking


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 Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1010

b:48.5
occ:1.00
 CD A:CD1001 2.5 52.4 1.0
OG1 A:THR300 3.0 51.1 1.0
OE2 A:GLU145 3.4 55.1 1.0
CG A:GLU145 3.4 62.2 1.0
OE1 B:GLU145 3.7 79.2 1.0
O B:HOH2068 3.8 55.6 1.0
CD A:GLU145 3.8 68.8 1.0
CG2 A:VAL302 3.8 56.1 1.0
CB A:HIS143 4.0 48.0 1.0
CB A:THR300 4.1 52.1 1.0
ND1 A:HIS143 4.2 52.9 1.0
CG1 A:ILE309 4.2 65.8 1.0
CG2 A:THR300 4.2 50.2 1.0
CD1 A:ILE309 4.4 80.2 1.0
CD A:ARG298 4.4 91.7 1.0
CG A:HIS143 4.5 51.4 1.0
NE A:ARG298 4.6 98.7 1.0
CD B:GLU145 4.6 73.9 1.0
CB A:GLU145 4.8 56.1 1.0
OE2 B:GLU145 4.9 56.1 1.0
OE1 A:GLU145 5.0 52.7 1.0

Chlorine binding site 2 out of 4 in 3zfz

Go back to Chlorine Binding Sites List in 3zfz
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 Soaking


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 Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1011

b:50.4
occ:1.00
 CD A:CD1005 2.4 57.5 1.0
NE2 A:HIS311 3.3 54.3 1.0
NE2 A:GLN137 3.5 57.9 1.0
NE2 A:GLN140 3.6 62.3 1.0
CG B:GLN207 3.6 72.4 1.0
O A:GLY135 3.7 53.7 1.0
CD A:GLN137 3.7 63.9 1.0
OD1 B:ASP209 3.8 57.0 1.0
CD2 A:HIS311 3.8 54.2 1.0
CB A:ALA310 3.9 52.7 1.0
O A:HOH2051 4.0 55.6 1.0
CG A:GLN137 4.1 52.0 1.0
OE1 A:GLN137 4.2 56.5 1.0
CB B:GLN207 4.2 68.6 1.0
OE1 A:GLN140 4.3 47.3 1.0
CE1 A:HIS311 4.3 54.2 1.0
CD A:GLN140 4.4 57.3 1.0
CD B:GLN207 4.6 77.7 1.0
CG B:ASP209 4.7 59.0 1.0
CB A:GLN137 4.7 54.4 1.0
OD2 B:ASP209 4.7 61.9 1.0
OG1 B:THR210 4.7 64.7 1.0
CA A:ALA310 4.9 51.9 1.0
C A:GLY135 4.9 54.0 1.0
CG A:HIS311 5.0 52.8 1.0
OE1 B:GLN207 5.0 79.8 1.0

Chlorine binding site 3 out of 4 in 3zfz

Go back to Chlorine Binding Sites List in 3zfz
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 Soaking


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 Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1009

b:50.2
occ:1.00
 CD B:CD1002 2.4 52.4 1.0
OG1 B:THR300 3.1 57.1 1.0
C19 A:1W81669 3.5 0.3 1.0
CG B:GLU145 3.6 57.4 1.0
O A:HOH2057 3.6 55.6 1.0
CG2 B:VAL302 3.6 51.0 1.0
OE2 B:GLU145 3.7 56.1 1.0
ND1 B:HIS143 3.8 51.3 1.0
NH1 B:ARG298 3.8 59.5 1.0
CG1 B:ILE309 3.8 62.8 1.0
CD1 B:ILE309 3.8 62.7 1.0
CB B:HIS143 3.8 45.8 1.0
OE1 A:GLU145 3.9 52.7 1.0
C18 A:1W81669 3.9 0.7 1.0
CB B:THR300 4.1 55.4 1.0
CD B:GLU145 4.1 73.9 1.0
CG2 B:THR300 4.1 49.9 1.0
CG B:HIS143 4.2 49.5 1.0
C15 A:1W81669 4.5 0.6 1.0
C13 A:1W81669 4.8 0.0 1.0
N6 A:1W81669 4.8 0.2 1.0
CD A:GLU145 4.9 68.8 1.0
CB B:GLU145 4.9 49.6 1.0
CE1 B:HIS143 4.9 51.4 1.0
CB B:VAL302 5.0 52.3 1.0

Chlorine binding site 4 out of 4 in 3zfz

Go back to Chlorine Binding Sites List in 3zfz
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 Soaking


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 Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1012

b:57.0
occ:1.00
 CD A:CD1003 2.4 62.9 1.0
NE2 B:GLN140 3.5 55.0 1.0
NE2 B:HIS311 3.6 56.2 1.0
CG A:GLN207 3.6 73.1 1.0
O B:GLY135 3.6 52.7 1.0
CD B:GLN137 3.7 77.9 1.0
OD1 A:ASP209 3.8 67.6 1.0
CD2 B:HIS311 3.9 55.7 1.0
CB B:ALA310 3.9 57.9 1.0
CG B:GLN137 3.9 53.7 1.0
OE1 B:GLN137 4.0 76.8 1.0
NE2 B:GLN137 4.0 64.8 1.0
CB A:GLN207 4.1 60.5 1.0
OE1 B:GLN140 4.3 57.6 1.0
CD B:GLN140 4.3 59.7 1.0
OD2 A:ASP209 4.6 65.7 1.0
CG A:ASP209 4.6 66.1 1.0
CB B:GLN137 4.6 50.5 1.0
OG1 A:THR210 4.7 65.1 1.0
CE1 B:HIS311 4.8 56.2 1.0
CD A:GLN207 4.8 90.3 1.0
C B:GLY135 4.9 54.2 1.0
CA B:ALA310 5.0 57.5 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: Sat Dec 12 10:20:59 2020

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