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Cadmium 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:

Chlorine (Cl) 4 atoms

Cadmium Binding Sites:

The binding sites of Cadmium 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 Cadmium atom.
In total 4 binding sites of Cadmium where determined in the Crystal Structure of PBP2A From Mrsa in Complex with Quinazolinone Ligand, PDB code: 4cjn:
Jump to Cadmium binding site number: 1; 2; 3; 4;

Cadmium binding site 1 out of 4 in 4cjn

Go back to Cadmium Binding Sites List in 4cjn
Cadmium 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 Cadmium with other atoms in the Cd 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:Cd1669

b:51.4
occ:1.00
 ND1 A:HIS143 2.5 51.9 1.0
OE2 B:GLU145 2.5 50.1 1.0
O A:HOH2022 2.5 45.7 1.0
CL A:CL1671 2.6 51.5 1.0
OE1 B:GLU145 2.6 42.8 1.0
OE2 A:GLU145 2.6 54.6 1.0
CD B:GLU145 2.9 62.1 1.0
CD A:GLU145 3.3 59.4 1.0
CG A:HIS143 3.4 49.3 1.0
CE1 A:HIS143 3.5 49.3 1.0
CB A:HIS143 3.6 48.0 1.0
CD B:CD1670 3.8 50.6 1.0
CG A:GLU145 3.8 54.5 1.0
OE1 A:GLU145 4.1 50.6 1.0
ND1 B:HIS143 4.4 45.6 1.0
CG B:GLU145 4.4 45.7 1.0
CG2 A:VAL302 4.4 47.0 1.0
OD1 A:ASN307 4.6 47.7 1.0
CD2 A:HIS143 4.6 49.2 1.0
NE2 A:HIS143 4.6 49.2 1.0
OG1 A:THR300 4.7 43.8 1.0
O B:ILE144 4.8 44.1 1.0
CG B:HIS143 4.9 53.0 1.0
CE1 B:HIS143 4.9 49.1 1.0

Cadmium binding site 2 out of 4 in 4cjn

Go back to Cadmium Binding Sites List in 4cjn
Cadmium 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 Cadmium with other atoms in the Cd 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:Cd1670

b:60.5
occ:1.00
 O A:HOH2017 2.5 47.1 1.0
NE2 A:HIS311 2.5 55.2 1.0
O A:GLY135 2.5 54.1 1.0
OD1 B:ASP209 2.6 53.6 1.0
CL A:CL1672 2.6 59.7 1.0
OD2 B:ASP209 2.7 53.5 1.0
CG B:ASP209 3.0 95.9 1.0
CD2 A:HIS311 3.1 51.0 1.0
C A:GLY135 3.4 46.4 1.0
CA A:GLY135 3.6 52.8 1.0
CE1 A:HIS311 3.7 65.6 1.0
O A:HOH2081 4.2 55.7 1.0
NE2 A:GLN137 4.3 54.8 1.0
CG A:HIS311 4.3 75.0 1.0
CG A:GLN137 4.4 72.8 1.0
CB B:ASP209 4.5 62.9 1.0
ND1 A:HIS311 4.6 58.5 1.0
N A:MET136 4.7 46.2 1.0
CD A:GLN137 4.7 57.3 1.0
CB B:GLN207 5.0 75.2 1.0

Cadmium binding site 3 out of 4 in 4cjn

Go back to Cadmium Binding Sites List in 4cjn
Cadmium 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 Cadmium with other atoms in the Cd 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:Cd1669

b:53.5
occ:1.00
 O A:HOH2042 2.3 56.0 1.0
NE2 B:HIS311 2.5 50.2 1.0
O B:GLY135 2.5 41.0 1.0
OD1 A:ASP209 2.5 45.3 1.0
OD2 A:ASP209 2.6 53.0 1.0
CL B:CL1672 2.6 52.5 1.0
CG A:ASP209 2.9 91.7 1.0
CD2 B:HIS311 3.2 45.1 1.0
C B:GLY135 3.5 46.7 1.0
CE1 B:HIS311 3.6 59.5 1.0
CA B:GLY135 3.8 46.8 1.0
O A:HOH2043 4.2 45.4 1.0
CG B:GLN137 4.2 84.2 1.0
CG B:HIS311 4.4 57.2 1.0
CB A:ASP209 4.4 60.5 1.0
NE2 B:GLN137 4.4 46.4 1.0
ND1 B:HIS311 4.6 41.4 1.0
CD B:GLN137 4.6 53.4 1.0
N B:MET136 4.7 35.7 1.0
CB A:GLN207 4.9 50.8 1.0

Cadmium binding site 4 out of 4 in 4cjn

Go back to Cadmium Binding Sites List in 4cjn
Cadmium 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 Cadmium with other atoms in the Cd 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:Cd1670

b:50.6
occ:1.00
 ND1 B:HIS143 2.4 45.6 1.0
OE2 A:GLU145 2.5 54.6 1.0
OE2 B:GLU145 2.5 50.1 1.0
CL B:CL1671 2.5 47.1 1.0
OE1 A:GLU145 2.6 50.6 1.0
O A:HOH2023 2.6 48.3 1.0
CD A:GLU145 2.9 59.4 1.0
CD B:GLU145 3.2 62.1 1.0
CG B:HIS143 3.4 53.0 1.0
CE1 B:HIS143 3.4 49.1 1.0
CB B:HIS143 3.6 43.0 1.0
CD A:CD1669 3.8 51.4 1.0
CG B:GLU145 3.8 45.7 1.0
OE1 B:GLU145 4.1 42.8 1.0
ND1 A:HIS143 4.4 51.9 1.0
CG A:GLU145 4.4 54.5 1.0
CG2 B:VAL302 4.4 44.9 1.0
NE2 B:HIS143 4.5 46.8 1.0
CD2 B:HIS143 4.5 40.8 1.0
OD1 B:ASN307 4.7 46.3 1.0
O A:ILE144 4.7 50.1 1.0
OG1 B:THR300 4.7 39.5 1.0
CG A:HIS143 4.9 49.3 1.0
CE1 A:HIS143 4.9 49.3 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: Sat Dec 12 08:24:15 2020

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