Chlorine in PDB 3srx: New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd

All present enzymatic activity of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd:
3.5.2.6;

The structure of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd, PDB code: 3srx was solved by Y.Kim, C.Tesar, R.Jedrzejczak, J.Babnigg, T.A.Binkowski, J.Mire, J.Sacchettini, A.Joachimiak, Midwest Center For Structural Genomics(Mcsg), Structures Of Mtb Proteins Conferring Susceptibility To Knownmtb Inhibitors (Mtbi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.53 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.945, 108.945, 237.883, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 21.2

The structure of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd also contains other interesting chemical elements:

Cadmium

(Cd)

6 atoms

The binding sites of Chlorine atom in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd (pdb code 3srx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd, PDB code: 3srx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl284 b:35.1 occ:1.00 CD A:CD280 2.4 41.5 1.0 NE2 A:HIS250 3.1 50.4 1.0 NZ A:LYS211 3.2 48.5 1.0 CD2 A:HIS250 3.3 48.6 1.0 CE1 A:HIS189 3.5 39.7 1.0 N A:ASN220 3.6 38.6 1.0 O A:HOH322 3.6 50.4 1.0 CL A:CL285 3.7 46.1 1.0 CB A:ASN220 3.9 36.8 1.0 ND1 A:HIS189 4.1 41.5 1.0 CB A:CYS208 4.3 40.5 1.0 CA A:ASN220 4.3 37.5 1.0 NE2 A:HIS189 4.4 37.7 1.0 SG A:CYS208 4.4 45.4 1.0 CE1 A:HIS250 4.4 47.2 1.0 CA A:GLY219 4.5 43.0 1.0 C A:GLY219 4.5 40.8 1.0 CG A:HIS250 4.5 50.1 1.0 O A:HOH323 4.5 50.3 1.0 CE A:LYS211 4.6 48.8 1.0 O A:CYS208 4.7 43.0 1.0 O A:ASN220 4.7 40.1 1.0 O A:HOH4 4.7 33.6 1.0 O A:LEU218 4.8 48.0 1.0 OD2 A:ASP124 4.8 34.4 1.0 CA A:CYS208 4.9 41.7 1.0 C A:ASN220 5.0 38.7 1.0

Chlorine binding site 2 out of 4 in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl285 b:46.1 occ:1.00 CD A:CD280 2.5 41.5 1.0 CD A:CD281 2.7 43.1 1.0 OD2 A:ASP124 3.1 34.4 1.0 NE2 A:HIS189 3.4 37.7 1.0 ND2 A:ASN220 3.5 38.8 1.0 CE1 A:HIS189 3.5 39.7 1.0 CG A:ASP124 3.6 58.1 1.0 O A:HOH333 3.6 60.0 1.0 ND1 A:HIS122 3.6 44.4 1.0 OD1 A:ASP124 3.6 58.2 1.0 CL A:CL284 3.7 35.1 1.0 CB A:ASN220 4.0 36.8 1.0 CE1 A:HIS122 4.1 41.5 1.0 SG A:CYS208 4.1 45.4 1.0 CG A:ASN220 4.3 39.3 1.0 NE2 A:HIS250 4.3 50.4 1.0 O A:HOH325 4.6 61.5 1.0 CG A:HIS122 4.7 46.7 1.0 CB A:ASP124 4.7 55.3 1.0 CD2 A:HIS189 4.8 38.0 1.0 ND1 A:HIS189 4.8 41.5 1.0 CE1 A:HIS250 4.9 47.2 1.0 CB A:CYS208 5.0 40.5 1.0

Chlorine binding site 3 out of 4 in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl285 b:44.3 occ:1.00 CD B:CD281 2.6 50.5 1.0 NZ B:LYS211 3.1 51.9 1.0 N B:ASN220 3.4 49.9 1.0 CL B:CL271 3.4 46.8 1.0 NE2 B:HIS250 3.4 55.2 1.0 CE1 B:HIS189 3.5 53.4 1.0 CD2 B:HIS250 3.6 55.6 1.0 CB B:ASN220 3.8 57.9 1.0 O B:HOH293 3.9 52.8 1.0 ND1 B:HIS189 4.0 50.4 1.0 CB B:CYS208 4.1 42.8 1.0 CA B:ASN220 4.2 56.9 1.0 O B:HOH8 4.2 37.8 1.0 CA B:GLY219 4.3 53.5 1.0 C B:GLY219 4.3 54.6 1.0 NE2 B:HIS189 4.4 53.5 1.0 CE B:LYS211 4.4 48.4 1.0 O B:ASN220 4.4 55.3 1.0 O B:LEU218 4.5 56.9 1.0 SG B:CYS208 4.6 51.3 1.0 CE1 B:HIS250 4.6 55.0 1.0 O B:CYS208 4.7 43.1 1.0 C B:ASN220 4.8 56.5 1.0 CG B:HIS250 4.8 55.9 1.0 O B:HOH18 4.8 47.3 1.0 CA B:CYS208 4.9 48.1 1.0

Chlorine binding site 4 out of 4 in the New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl271 b:46.8 occ:1.00 CD B:CD281 2.3 50.5 1.0 CD B:CD280 2.7 57.0 1.0 OD1 B:ASP124 3.3 85.1 1.0 OD2 B:ASP124 3.4 69.8 1.0 CL B:CL285 3.4 44.3 1.0 CE1 B:HIS189 3.4 53.4 1.0 ND2 B:ASN220 3.4 59.1 1.0 NE2 B:HIS189 3.4 53.5 1.0 CG B:ASP124 3.6 79.3 1.0 ND1 B:HIS122 3.7 63.0 1.0 CB B:ASN220 3.9 57.9 1.0 SG B:CYS208 3.9 51.3 1.0 CE1 B:HIS122 3.9 61.0 1.0 NE2 B:HIS250 4.1 55.2 1.0 CG B:ASN220 4.2 62.0 1.0 CB B:CYS208 4.6 42.8 1.0 CG B:HIS122 4.6 68.5 1.0 CE1 B:HIS250 4.6 55.0 1.0 ND1 B:HIS189 4.7 50.4 1.0 CD2 B:HIS189 4.8 50.2 1.0 CB B:ASP124 4.9 82.0 1.0 NE2 B:HIS122 4.9 63.5 1.0

Y.Kim, C.Tesar, R.Jedrzejczak, J.Babnigg, T.A.Binkowski, J.Mire, J.Sacchettini, A.Joachimiak. New Delhi Metallo-Beta-Lactamase-1 Complexed with Cd To Be Published.