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Chlorine in PDB 4cjn: Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand

Enzymatic activity of Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand

All present enzymatic activity of Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand:
3.4.16.4;

Protein crystallography data

The structure of Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand, PDB code: 4cjn was solved by R.Bouley, 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) 63.876 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 81.050, 103.773, 186.428, 90.00, 90.00, 90.00
R / Rfree (%) 19.85 / 24.73

Other elements in 4cjn:

The structure of Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand also contains other interesting chemical elements:

Cadmium (Cd) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand (pdb code 4cjn). 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 PBP2A From Mrsa in Complex with Quinazolinone Ligand, PDB code: 4cjn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4cjn

Go back to Chlorine Binding Sites List in 4cjn
Chlorine binding site 1 out of 4 in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand


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 PBP2A From Mrsa in Complex with Quinazolinone Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1671

b:51.5
occ:1.00
 CD A:CD1669 2.6 51.4 1.0
OG1 A:THR300 3.1 43.8 1.0
O A:HOH2078 3.3 66.5 1.0
CG A:GLU145 3.7 54.5 1.0
OE1 B:GLU145 3.8 42.8 1.0
O A:HOH2022 3.8 45.7 1.0
CG2 A:VAL302 3.9 47.0 1.0
OE2 A:GLU145 3.9 54.6 1.0
CG2 A:THR300 4.0 55.9 1.0
CB A:THR300 4.0 46.0 1.0
CD1 A:ILE309 4.0 58.6 1.0
CG1 A:ILE309 4.1 54.9 1.0
CB A:HIS143 4.1 48.0 1.0
ND1 A:HIS143 4.2 51.9 1.0
CD A:GLU145 4.2 59.4 1.0
CG A:HIS143 4.6 49.3 1.0
CD B:GLU145 4.7 62.1 1.0
OE2 B:GLU145 4.8 50.1 1.0

Chlorine binding site 2 out of 4 in 4cjn

Go back to Chlorine Binding Sites List in 4cjn
Chlorine binding site 2 out of 4 in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand


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 PBP2A From Mrsa in Complex with Quinazolinone Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1672

b:59.7
occ:1.00
 CD A:CD1670 2.6 60.5 1.0
O A:HOH2081 3.1 55.7 1.0
NE2 A:GLN140 3.4 48.7 1.0
O A:HOH2017 3.5 47.1 1.0
CD A:GLN137 3.7 57.3 1.0
NE2 A:GLN137 3.7 54.8 1.0
CB A:ALA310 3.7 55.4 1.0
CG B:GLN207 3.7 78.3 1.0
CG A:GLN137 3.8 72.8 1.0
NE2 A:HIS311 3.8 55.2 1.0
CD2 A:HIS311 3.9 51.0 1.0
O A:GLY135 3.9 54.1 1.0
OE1 A:GLN137 4.2 65.3 1.0
OD1 B:ASP209 4.2 53.6 1.0
CB B:GLN207 4.3 75.2 1.0
CD A:GLN140 4.4 47.0 1.0
OE1 A:GLN140 4.6 57.2 1.0
O B:HOH2044 4.6 59.8 1.0
CD B:GLN207 4.7 83.3 1.0
OG1 B:THR210 4.7 68.0 1.0
CA A:ALA310 4.8 65.1 1.0
O A:ALA310 4.9 61.9 1.0
CB A:GLN137 4.9 67.1 1.0
CE1 A:HIS311 5.0 65.6 1.0

Chlorine binding site 3 out of 4 in 4cjn

Go back to Chlorine Binding Sites List in 4cjn
Chlorine binding site 3 out of 4 in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand


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 PBP2A From Mrsa in Complex with Quinazolinone Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1671

b:47.1
occ:1.00
 CD B:CD1670 2.5 50.6 1.0
OG1 B:THR300 3.1 39.5 1.0
CG B:GLU145 3.7 45.7 1.0
OE1 A:GLU145 3.7 50.6 1.0
CG2 B:VAL302 3.8 44.9 1.0
CD1 B:ILE309 3.8 44.5 1.0
OE2 B:GLU145 3.9 50.1 1.0
O A:HOH2023 3.9 48.3 1.0
CG1 B:ILE309 3.9 43.7 1.0
CB B:HIS143 4.0 43.0 1.0
CB B:THR300 4.0 43.5 1.0
ND1 B:HIS143 4.0 45.6 1.0
CG2 B:THR300 4.1 35.3 1.0
CD B:GLU145 4.2 62.1 1.0
CG B:HIS143 4.5 53.0 1.0
CD A:GLU145 4.7 59.4 1.0
OE2 A:GLU145 4.8 54.6 1.0

Chlorine binding site 4 out of 4 in 4cjn

Go back to Chlorine Binding Sites List in 4cjn
Chlorine binding site 4 out of 4 in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand


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 PBP2A From Mrsa in Complex with Quinazolinone Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1672

b:52.5
occ:1.00
 CD B:CD1669 2.6 53.5 1.0
O A:HOH2043 3.1 45.4 1.0
NE2 B:GLN140 3.4 41.9 1.0
CD B:GLN137 3.5 53.4 1.0
CG A:GLN207 3.6 58.8 1.0
CG B:GLN137 3.7 84.2 1.0
CB B:ALA310 3.8 44.4 1.0
O A:HOH2042 3.8 56.0 1.0
NE2 B:GLN137 3.8 46.4 1.0
OE1 B:GLN137 3.9 61.4 1.0
NE2 B:HIS311 3.9 50.2 1.0
CB A:GLN207 4.0 50.8 1.0
O B:GLY135 4.0 41.0 1.0
CD2 B:HIS311 4.1 45.1 1.0
OD1 A:ASP209 4.2 45.3 1.0
CD B:GLN140 4.3 42.4 1.0
OE1 B:GLN140 4.5 40.4 1.0
OG1 A:THR210 4.7 52.8 1.0
CB B:GLN137 4.8 49.9 1.0
CD A:GLN207 4.8 68.7 1.0
CA B:ALA310 4.9 40.4 1.0

Reference:

R.Bouley, M.Kumarasiri, Z.Peng, L.H.Otero, W.Song, M.A.Suckow, V.A.Schroeder, W.R.Wolter, E.Lastochkin, N.T.Antunes, H.Pi, S.Vakulenko, J.A.Hermoso, M.Chang, S.Mobashery. Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4- Cyanostyryl)Quinazolin-4(3H)-One. J.Am.Chem.Soc. 2015.
ISSN: ESSN 1520-5126
PubMed: 25629446
DOI: 10.1021/JACS.5B00056
Page generated: Sun Jul 21 11:17:00 2024

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